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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Circumcoronene- (C54H18-)
Molecular Formula
C54H18-
Mass
666.140851 u.
InChIKey
XTJAJGVVKDPQHQ-UHFFFAOYSA-N
InChI
1S/C54H18/c1-2-20-14-22-5-6-24-16-26-9-11-29-18-30-12-10-28-17-27-8-7-25-15-23-4-3-21-13-19(1)31-32(20)44-34(22)36(24)46-39(26)41(29)48-42(30)40(28)47-38(27)37(25)45-35(23)33(21)43(31)49-50(44)52(46)54(48)53(47)51(45)49/h1-18H/q-1
Related Molecules
Electronic States :




 
States found : 2

Task: OPTIMIZE C54H18-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-2069.462799

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.002196 b
0.002187 c
0.001096

Task: FREQUENCIES C54H18-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-2069.462799

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.002196 b
0.002188 c
0.001096

Vibration Analisys

Harmonic: link
Anharmonic: None