Theoretical spectral database of polycyclic aromatic hydrocarbons

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Tetrabenzocoronene+ (C36H16+)

Molecular Formula	C36H16+
Mass	448.125201 u.
InChIKey	SLCHARLLKQAYMO-UHFFFAOYSA-N
InChI	1S/C36H16/c1-5-17-13-21-14-19-7-3-11-25-26-12-4-8-20-16-22-15-18-6-2-10-24-23(9-1)27(17)33-31(21)35(29(19)25)36(30(20)26)32(22)34(33)28(18)24/h1-16H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C36H16+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-1381.711344

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006143 b
0.003607 c
0.002272

Task: FREQUENCIES C36H16+/1 DFT+D/B3LYP/D95V**