Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]anthracene (C18H12+)

Molecular Formula	C18H12+
Mass	228.093900 u.
InChIKey	SNNLRGLOLODJCJ-UHFFFAOYSA-N
InChI	1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C18H12+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.075691

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.039120 b
0.008499 c
0.006982

Task: FREQUENCIES C18H12+/1 DFT+D/B3LYP/D95V**