Theoretical spectral database of polycyclic aromatic hydrocarbons

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Dip+ (C32H16+)

Molecular Formula	C32H16+
Mass	400.125201 u.
InChIKey	ZMALGXZJABSGLR-UHFFFAOYSA-N
InChI	1S/C32H16/c1-2-6-18-17(5-1)21-9-13-25-27-15-11-23-19-7-3-4-8-20(19)24-12-16-28(32(27)30(23)24)26-14-10-22(18)29(21)31(25)26/h1-16H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C32H16+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-1229.155602

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017269 b
0.002237 c
0.001980

Task: FREQUENCIES C32H16+/1 DFT+D/B3LYP/D95V**