Acenaphthene (C12H10)

General Molecule Info

Charge: 1

Inchi:1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q+1

Electronic States

Energy From

Energy
(eV)

-462.57292

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.40467

Energy To

Energy
(eV)

-463.31506

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry

Theory Level

Element
and
Basis Sets

6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.86508

Energy
(eV)

0.74213

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons