Benzo[a]anthracene (C18H12)
General Molecule Info
Charge: 0
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
Electronic States
Energy From
Energy
(eV)
-691.62243
Description
T1
Multiplicity
3
Is Minimum
yes
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)
-692.03603
Description
D0
Multiplicity
2
Is Minimum
yes
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 wilson
dj
wilson
djk
wilson
dk
(cm-1)
0.03932 b
(cm-1)
0.00852 c
(cm-1)
0.00700 wilson
dj
wilson
djk
wilson
dk
nielsen
dj
nielsen
djk
nielsen
dk
nielsen
d_j
nielsen
r5
nielsen
r6
dj
nielsen
djk
nielsen
dk
nielsen
d_j
nielsen
r5
nielsen
r6
Dipole Moments
mu_x(Debye)
0.12919 mu_y
(Debye)
-0.56125 mu_z
(Debye)
0.00000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
Energy
(eV)
0.41360