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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Perylene++ (C20H12++)
Molecular Formula
C20H12++
Mass
252.093900 u.
InChIKey
KAHZYEVMWLLYJF-UHFFFAOYSA-N
InChI
1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C20H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.947150

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.020459 b
0.011155 c
0.007219

Task: FREQUENCIES C20H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.947150

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.020459 b
0.011155 c
0.007219

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C20H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.895849

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.020192 b
0.011183 c
0.007197

Task: FREQUENCIES C20H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.895849

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.020192 b
0.011183 c
0.007197

Vibration Analisys

Harmonic: link
Anharmonic: None