Theoretical spectral database of polycyclic aromatic hydrocarbons

12-dehydro-chrysene (C18)

General Molecule Info

Charge: -1

Inchi:1S/C18/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/q-1

Electronic States

Energy
(eV)
-685.299337

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)
0.768841 mu_y
(Debye)
2.567806 mu_z
(Debye)
-0.000347

Ionisation Energies

theoretic adiabatic ionisation energy -0.422769 eV Charge: 1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.469717 eV Charge: 1; Multiplicity: 4

Charge: 1

Inchi:1S/C18/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/q+1

Electronic States

Energy
(eV)
-684.876568

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)
0.000007 mu_y
(Debye)
0.000046 mu_z
(Debye)
0.000010

Ionisation Energies

theoretic adiabatic electron affinity 0.422769 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-683.945918

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)
0.000350 mu_y
(Debye)
-0.000302 mu_z
(Debye)
-0.000010

Ionisation Energies

theoretic adiabatic electron affinity 0.244133 eV Charge: 0; Multiplicity: 3

Energy
(eV)
-684.829620

Description
Q1

Multiplicity
4

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)
0.119482 mu_y
(Debye)
-0.382898 mu_z
(Debye)
-0.000005

Ionisation Energies

theoretic adiabatic electron affinity 0.469717 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-683.898452

Description
Q1

Multiplicity
4

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)
0.092959 mu_y
(Debye)
-0.383486 mu_z
(Debye)
-0.000008

Ionisation Energies

theoretic adiabatic electron affinity 0.291599 eV Charge: 0; Multiplicity: 3

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