Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 2

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+2

Electronic States

Energy From

Energy
(eV)
-692.03603

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants
a
(cm-1)
0.03932 b
(cm-1)
0.00852 c
(cm-1)
0.00700

Dipole Moments

 mu_x
(Debye)
0.12919 mu_y
(Debye)
-0.56125 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

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)
0.25040

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons