Theoretical spectral database of polycyclic aromatic hydrocarbons

Anthanthrene (C22H12)

General Molecule Info

Charge: -1

Inchi:1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H/q-1

Electronic States

Energy
(eV)
-845.707409

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic ionisation energy -0.700430 eV Charge: 2; Multiplicity: 3

Energy
(eV)
-845.704545

Description
D0

Multiplicity
2

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-844.571971

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic ionisation energy -0.251522 eV Charge: 1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.630070 eV Charge: 2; Multiplicity: 1
theoretic adiabatic ionisation energy -0.022715 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-844.571970

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Rotational Constants

a
(cm-1)
0.020992 b
(cm-1)
0.008115 c
(cm-1)
0.005853

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Ionisation Energies

theoretic adiabatic ionisation energy -0.251522 eV Charge: 1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.672555 eV Charge: 2; Multiplicity: 3

Charge: 0

Inchi:1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H

Electronic States

Energy
(eV)
-845.668733

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic ionisation energy -0.237584 eV Charge: 1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.628535 eV Charge: 2; Multiplicity: 1

Energy
(eV)
-844.549255

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.022715 eV Charge: -1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.228807 eV Charge: 1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.607354 eV Charge: 2; Multiplicity: 1

Energy
(eV)
-844.549249

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Rotational Constants

a
(cm-1)
0.020905 b
(cm-1)
0.008214 c
(cm-1)
0.005897

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Charge: 1

Inchi:1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H/q+1

Electronic States

Energy
(eV)
-845.431149

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic ionisation energy -0.390951 eV Charge: 2; Multiplicity: 1
theoretic adiabatic electron affinity 0.237584 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-845.429067

Description
D0

Multiplicity
2

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-844.320449

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.251522 eV Charge: -1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.378548 eV Charge: 2; Multiplicity: 1
theoretic adiabatic electron affinity 0.228807 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-844.320448

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Rotational Constants

a
(cm-1)
0.020996 b
(cm-1)
0.008204 c
(cm-1)
0.005899

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Ionisation Energies

theoretic adiabatic electron affinity 0.251522 eV Charge: -1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.421033 eV Charge: 2; Multiplicity: 3

Charge: 2

Inchi:1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H/q+2

Electronic States

Energy
(eV)
-845.047674

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-845.045992

Description
S0

Multiplicity
1

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-845.040198

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.390951 eV Charge: 1; Multiplicity: 2
theoretic adiabatic electron affinity 0.628535 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-843.941901

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Rotational Constants

a
(cm-1)
0.021024 b
(cm-1)
0.008183 c
(cm-1)
0.005890

Dipole Moments

mu_x
(Debye)
0.000006 mu_y
(Debye)
-0.000005 mu_z
(Debye)
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
-843.941901

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.630070 eV Charge: -1; Multiplicity: 2
theoretic adiabatic electron affinity 0.378548 eV Charge: 1; Multiplicity: 2
theoretic adiabatic electron affinity 0.607354 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-845.012888

Description
T1

Multiplicity
3

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-845.006979

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.700430 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-845.003843

Description
T1

Multiplicity
3

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-843.899415

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.421033 eV Charge: 1; Multiplicity: 2
theoretic adiabatic electron affinity 0.672555 eV Charge: -1; Multiplicity: 2

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