Theoretical spectral database of polycyclic aromatic hydrocarbons

10-dehydro-chrysene (C18)

General Molecule Info

Charge: 0

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

Electronic States

Energy
(eV)
-684.245154

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)
0.000110 mu_y
(Debye)
-0.000045 mu_z
(Debye)
-0.000001

Energy
(eV)
-685.184396

Description
S1

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)
-0.000978 mu_y
(Debye)
0.000907 mu_z
(Debye)
0.000000

Energy
(eV)
-684.190051

Description
T0

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)
0.292300 mu_y
(Debye)
1.539411 mu_z
(Debye)
0.000481

Ionisation Energies

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