Theoretical spectral database of polycyclic aromatic hydrocarbons

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Dibenzo[e,l]pyrene (C24H14)

Molecular Formula	C24H14
Mass	302.109550 u.
InChIKey	BMIAHKYKCHRGBA-UHFFFAOYSA-N
InChI	1S/C24H14/c1-2-8-16-15(7-1)19-11-5-13-21-17-9-3-4-10-18(17)22-14-6-12-20(16)24(22)23(19)21/h1-14H
Related Molecules

Electronic States :

Task: OPTIMIZE C24H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-923.264769

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.015862 b
0.006709 c
0.004715

Task: FREQUENCIES C24H14/0 DFT+D/B3LYP/D95V**