Theoretical spectral database of polycyclic aromatic hydrocarbons

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Quaterrylene+ (C40H20+)

Molecular Formula	C40H20+
Mass	500.156501 u.
InChIKey	JYLLYLMQWTZCSQ-UHFFFAOYSA-N
InChI	1S/C40H20/c1-5-21-6-2-10-24-28-14-18-32-34-20-16-30-26-12-4-8-22-7-3-11-25(36(22)26)29-15-19-33(40(34)38(29)30)31-17-13-27(37(28)39(31)32)23(9-1)35(21)24/h1-20H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C40H20+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-1536.579440

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010379 b
0.001353 c
0.001197

Task: FREQUENCIES C40H20+/1 DFT+D/B3LYP/D95V**