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Dibenzo[a,j]anthracene+ (C22H14+)
Molecular Formula
C22H14+
Mass
278.109550 u.
InChIKey
OMLKQXXWQHHMIE-UHFFFAOYSA-N
InChI
1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H/q+1
Related Molecules
OPTIMIZE C22H14+/1 DFT+D/B3LYP/D95V**
Theory Level Options
Disp= Grimme-D3(BJ)
Ex+Corr= B3LYP
BasisSets= D95V** (6D, 7F)
Exchange-Correlation
IExCor= 402
DFT= T
Ex+Corr= B3LYP
ExCW= 0
ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000
ScalE2= 1.000000 1.000000
Basis Sets
BasisSets= D95V** (6D, 7F)
Electronic States :

Task: OPTIMIZE C22H14+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-846.758697

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.022178 b
0.005636 c
0.004494