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Corannulene (C20H10)
Theory Level Options
Ex+Corr= B3LYP
BasisSets= 4-31G
Exchange-Correlation
Hartree-Fock(Exact)Exchange= 0.2
SlaterExchangeFunctional(local)= 0.8
Becke1988ExchangeFunctional(non-local)= 0.72
Lee-Yang-ParrCorrelationFunctional= 0.81
VWNIRPACorrelationFunctional(local)= 0.19
Basis Sets
BasisSets= 4-31G
[('*', '4-31g', 'on', 'all', 'atoms')] Detailed basis set in the database file.
Electronic States :

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