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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Benzo[c]phenanthrene++ (C18H12++)
Molecular Formula
C18H12++
Mass
228.093900 u.
InChIKey
QUYYTVDLLUPWNT-UHFFFAOYSA-N
InChI
1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.646505

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.026776 b
0.011692 c
0.008317

Task: FREQUENCIES C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.646505

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.026776 b
0.011692 c
0.008317

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.644304

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.025864 b
0.012191 c
0.008509

Task: FREQUENCIES C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.644304

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.025864 b
0.012190 c
0.008509

Vibration Analisys

Harmonic: link
Anharmonic: None