Theoretical spectral database of polycyclic aromatic hydrocarbons

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Dibenzo[bc,kl]coronene+ (C30H14+)

Molecular Formula	C30H14+
Mass	374.109550 u.
InChIKey	WDQWVXAVYREEFV-UHFFFAOYSA-N
InChI	1S/C30H14/c1-3-15-11-19-7-9-21-13-17-5-2-6-18-14-22-10-8-20-12-16(4-1)23(15)29-25(19)27(21)30(24(17)18)28(22)26(20)29/h1-14H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C30H14+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-1151.787045

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010436 b
0.004688 c
0.003235

Task: FREQUENCIES C30H14+/1 DFT+D/B3LYP/D95V**