Theoretical spectral database of polycyclic aromatic hydrocarbons

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Circumpyrene (C42H16)

Molecular Formula	C42H16
Mass	520.125201 u.
InChIKey	QYQKNXGEKCVVCL-UHFFFAOYSA-N
InChI	1S/C42H16/c1-5-19-13-23-9-10-25-15-21-7-3-18-4-8-22-16-26-12-11-24-14-20-6-2-17(1)27-29(19)37-33(23)35(25)39-31(21)28(18)32(22)40-36(26)34(24)38(30(20)27)41(37)42(39)40/h1-16H
Related Molecules

Electronic States :

Task: OPTIMIZE C42H16/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-1610.717480

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.004368 b
0.002994 c
0.001776

Task: FREQUENCIES C42H16/0 DFT+D/B3LYP/D95V**