Theoretical spectral database of polycyclic aromatic hydrocarbons

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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

Electronic States :

Task: OPTIMIZE C42H18/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-1611.885535

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.003490 b
0.003490 c
0.001745

Task: FREQUENCIES C42H18/0 DFT+D/B3LYP/D95V**