Theoretical spectral database of polycyclic aromatic hydrocarbons

Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: -1

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

Electronic States

Energy From

Energy
(eV)
-691.62243

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Dipole Moments

mu_x
(Debye)
0.10413 mu_y
(Debye)
-0.21108 mu_z
(Debye)
0.00000

Energy To

Energy
(eV)
-692.28642

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry

Theory Level

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)
0.03906 b
(cm-1)
0.00844 c
(cm-1)
0.00694 wilson
dj
wilson
djk
wilson
dk

nielsen
dj
nielsen
djk
nielsen
dk
nielsen
d_j
nielsen
r5
nielsen
r6

Dipole Moments

mu_x
(Debye)
-0.13629 mu_y
(Debye)
0.70909 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
0.66400

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