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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Dibenzo[bc,kl]coronene++ (C30H14++)
Molecular Formula
C30H14++
Mass
374.109550 u.
InChIKey
GVBQCOKIXXEYQU-UHFFFAOYSA-N
InChI
1S/C30H14/c1-3-15-11-19-7-9-21-13-17-5-2-6-18-14-22-10-8-20-12-16(4-1)23(15)29-25(19)27(21)30(24(17)18)28(22)26(20)29/h1-14H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C30H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1151.437704

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010449 b
0.004685 c
0.003235

Task: FREQUENCIES C30H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1151.437704

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010449 b
0.004685 c
0.003235

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C30H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1151.413861

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010507 b
0.004653 c
0.003225

Task: FREQUENCIES C30H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1151.413861

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010507 b
0.004653 c
0.003225

Vibration Analisys

Harmonic: link
Anharmonic: None