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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Ovalene++ (C32H14++)
Molecular Formula
C32H14++
Mass
398.109550 u.
InChIKey
NPRRNJQYPBBXHA-UHFFFAOYSA-N
InChI
1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C32H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1227.690005

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007976 b
0.004870 c
0.003024

Task: FREQUENCIES C32H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1227.690005

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007976 b
0.004870 c
0.003024

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C32H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1227.672772

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007899 b
0.004905 c
0.003026

Task: FREQUENCIES C32H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1227.672772

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007899 b
0.004905 c
0.003026

Vibration Analisys

Harmonic: link
Anharmonic: None