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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Chrysene (C18H12)
Molecular Formula
C18H12
Mass
228.093900 u.
InChIKey
WDECIBYCCFPHNR-UHFFFAOYSA-N
InChI
1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
Related Molecules
OPTIMIZE C18H12/0 DFT/B3LYP/4-31G
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')]
Electronic States :

Task: OPTIMIZE C18H12/0 DFT/B3LYP/4-31G

Energy
(eV)
-692.287797

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
0.000000