Theoretical spectral database of polycyclic aromatic hydrocarbons

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Dicoronylene- (C48H20-)

Molecular Formula	C48H20-
Mass	596.156501 u.
InChIKey	NJKCLRCOZLJRME-UHFFFAOYSA-N
InChI	1S/C48H20/c1-5-23-9-13-27-17-31-33-19-29-15-11-25-7-3-22-4-8-26-12-16-30-20-34(46(33)48-43(29)39(25)36(22)40(26)44(30)48)32-18-28-14-10-24-6-2-21(1)35-37(23)41(27)47(45(31)32)42(28)38(24)35/h1-20H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C48H20-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-1841.877826

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.005551 b
0.001190 c
0.000980

Task: FREQUENCIES C48H20-/-1 DFT+D/B3LYP/D95V**