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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Corannulene++ (C20H10++)
Molecular Formula
C20H10++
Mass
250.078250 u.
InChIKey
JRVDXEFRUQQGAJ-UHFFFAOYSA-N
InChI
1S/C20H10/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11(1)16-17(12)19(14)20(15)18(13)16/h1-10H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C20H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-767.609229

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017149 b
0.016470 c
0.008726

Task: FREQUENCIES C20H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-767.609229

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017149 b
0.016470 c
0.008726

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C20H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-767.598512

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017487 b
0.016121 c
0.008707

Task: FREQUENCIES C20H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-767.598512

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017487 b
0.016121 c
0.008707

Vibration Analisys

Harmonic: link
Anharmonic: None