Chrysene (C18H12)

General Molecule Info

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 From

Energy
(eV)

-692.28780

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)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.00000

Energy To

Energy
(eV)

-691.60689

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry

Theory Level

Element
and
Basis Sets

4-31g

Symmetry Group
C2h

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

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.00000

Energy
(eV)

-0.68090

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Theoretical spectral database of polycyclic aromatic hydrocarbons