Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]coronene (C28H14-)

Molecular Formula	C28H14-
Mass	350.109550 u.
InChIKey	KTPMZLVHTLUKAZ-UHFFFAOYSA-N
InChI	1S/C28H14/c1-2-4-20-19(3-1)21-13-11-17-9-7-15-5-6-16-8-10-18-12-14-22(20)28-26(18)24(16)23(15)25(17)27(21)28/h1-14H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C28H14-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.799217

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010574 b
0.005717 c
0.003711

Task: FREQUENCIES C28H14-/-1 DFT+D/B3LYP/D95V**