12-dehydro-chrysene (C18)
General Molecule Info
Charge: 1
Inchi:1S/C18/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/q+1
Electronic States
Energy From
Energy
(eV)
-685.29934
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry
-
Theory Level
DFT
- B3LYP
Element
and
Basis Sets
6-31+G*
Symmetry Group
C2h
Symmetry Elements
E
C2(z)
sigmah(xy)
i
Dipole Moments
mu_x
(Debye)
0.76884
mu_y
(Debye)
2.56781
mu_z
(Debye)
-0.00035
Energy To
Energy
(eV)
-684.87657
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry
Theory Level
Element
and
Basis Sets
6-31+G*
Symmetry Group
C2h
Symmetry Elements
E
C2(z)
sigmah(xy)
i
Dipole Moments
mu_x
(Debye)
0.00001
mu_y
(Debye)
0.00005
mu_z
(Debye)
0.00001
Energy
(eV)
-0.42277
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