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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
HexaBenzoCoronene (C42H18)
Molecular Formula
C42H18
Mass
522.140851 u.
InChIKey
IVJZBYVRLJZOOQ-UHFFFAOYSA-N
InChI
1S/C42H18/c1-7-19-21-9-2-11-23-25-13-4-15-27-29-17-6-18-30-28-16-5-14-26-24-12-3-10-22-20(8-1)31(19)37-38(32(21)23)40(34(25)27)42(36(29)30)41(35(26)28)39(37)33(22)24/h1-18H
Related Molecules
OPTIMIZE C42H18/0 DFT/B3LYP/6-31+G*
Theory Level Options
Ex+Corr= B3LYP
BasisSets= 6-31+G*
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= 6-31+G*
[('*', '6-31+g*', 'on', 'all', 'atoms')]
Electronic States :

Task: OPTIMIZE C42H18/0 DFT/B3LYP/6-31+G*

Energy
(eV)
-1611.558716

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
0.000000