Theoretical spectral database of polycyclic aromatic hydrocarbons

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Coronene (C24H12)

Molecular Formula	C24H12
Mass	300.093900 u.
InChIKey	VPUGDVKSAQVFFS-UHFFFAOYSA-N
InChI	1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
Related Molecules

Electronic States :

Task: OPTIMIZE C24H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.099014

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.011091 b
0.011091 c
0.005546

Task: FREQUENCIES C24H12/0 DFT+D/B3LYP/D95V**