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




 
States found : 4

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

Energy
(eV)
-692.636767

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017006 b
0.017006 c
0.008503

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

Energy
(eV)
-692.636767

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017006 b
0.017006 c
0.008503

Vibration Analisys

Harmonic: link
Anharmonic: None

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

Energy
(eV)
-692.631753

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017396 b
0.016593 c
0.008493

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

Energy
(eV)
-692.631753

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017396 b
0.016593 c
0.008493

Vibration Analisys

Harmonic: link
Anharmonic: None