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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
VXRUJZQPKRBJKH-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
Related Molecules
Electronic States :




 
States found : 3

Task: OPTIMIZE C20H10/0 DFT/B3LYP/6-31+G*

Energy
(eV)
-768.172523

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-31+G*

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
-0.841293

Task: OPTIMIZE C20H10/0 DFT/B3LYP/4-31G

Energy
(eV)
-767.148248

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
-0.790304

Task: FREQUENCIES C20H10/0 DFT/B3LYP/4-31G

Energy
(eV)
-767.148238

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.016966 b
0.016966 c
0.008803

Dipole Moments
(Debye)

mu_x
0.000010 mu_y
0.000000 mu_z
-0.790270

Vibration Analisys

Harmonic: link
Anharmonic: None