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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
POGPTAZCGFVSBN-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+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C54H18++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-2068.867795

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.002200 b
0.002200 c
0.001100

Task: FREQUENCIES C54H18++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-2068.867795

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.002200 b
0.002200 c
0.001100

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C54H18++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-2068.864392

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.002212 b
0.002187 c
0.001100

Task: FREQUENCIES C54H18++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-2068.864392

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.002212 b
0.002187 c
0.001100

Vibration Analisys

Harmonic: link
Anharmonic: None