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




 
States found : 4

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

Energy
(eV)
-768.919732

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.016829 b
0.012954 c
0.007320

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

Energy
(eV)
-768.919732

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.016829 b
0.012954 c
0.007320

Vibration Analisys

Harmonic: link
Anharmonic: None

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

Energy
(eV)
-768.914791

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.016963 b
0.012820 c
0.007302

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

Energy
(eV)
-768.914791

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.016963 b
0.012821 c
0.007302

Vibration Analisys

Harmonic: link
Anharmonic: None