Theoretical spectral database of polycyclic aromatic hydrocarbons

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Terrylene+ (C30H16+)

Molecular Formula	C30H16+
Mass	376.125201 u.
InChIKey	VHUCVRGLUFUROJ-UHFFFAOYSA-N
InChI	1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C30H16+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-1152.961532

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.013808 b
0.003223 c
0.002613

Task: FREQUENCIES C30H16+/1 DFT+D/B3LYP/D95V**