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




 
States found : 4

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

Energy
(eV)
-1151.438110

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007947 b
0.006023 c
0.003426

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

Energy
(eV)
-1151.438110

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007946 b
0.006023 c
0.003426

Vibration Analisys

Harmonic: link
Anharmonic: None

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

Energy
(eV)
-1151.401114

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007869 b
0.006057 c
0.003423

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

Energy
(eV)
-1151.401114

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007869 b
0.006057 c
0.003423

Vibration Analisys

Harmonic: link
Anharmonic: None