Theoretical spectral database of polycyclic aromatic hydrocarbons

Chrysene (C18H12)

General Molecule Info

Charge: -1

Inchi:1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H/q-1

Electronic States

Energy
(eV)
-693.214420

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

Energy
(eV)
-693.210661

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)
-692.279970

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 -0.658040 eV Charge: 2; Multiplicity: 1
theoretic adiabatic ionisation energy -0.247559 eV Charge: 1; Multiplicity: 2

Charge: 0

Inchi:1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

Electronic States

Energy
(eV)
-693.203794

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 -0.263644 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-693.200779

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)
-692.287797

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 ionisation energy -0.680904 eV Charge: 2; Multiplicity: 3

Charge: 1

Inchi:1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H/q+1

Electronic States

Energy
(eV)
-692.940150

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 electron affinity 0.263644 eV Charge: 0; Multiplicity: 1
theoretic vertical ionisation energy -0.418016 eV Charge: 2; Multiplicity: 1

Energy
(eV)
-692.937240

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)
-692.032411

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 0.247559 eV Charge: -1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.410481 eV Charge: 2; Multiplicity: 1

Charge: 2

Inchi:1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H/q+2

Electronic States

Energy
(eV)
-692.525630

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)
-692.522134

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)
-692.513526

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)
-691.621950

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)
0.042690 b
(cm-1)
0.008581 c
(cm-1)
0.007145

Dipole Moments

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

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
-691.621930

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 0.658040 eV Charge: -1; Multiplicity: 2
theoretic adiabatic electron affinity 0.410481 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-692.511463

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

Energy
(eV)
-692.508257

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)
-692.507608

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)
-691.606894

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 0.680904 eV Charge: 0; Multiplicity: 1

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