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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Dibenzo[a,j]anthracene++ (C22H14++)
Molecular Formula
C22H14++
Mass
278.109550 u.
InChIKey
NGRBCNGOYPOFQG-UHFFFAOYSA-N
InChI
1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C22H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-846.366521

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.022212 b
0.005592 c
0.004467

Task: FREQUENCIES C22H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-846.366521

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.022212 b
0.005592 c
0.004467

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C22H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-846.361317

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.022399 b
0.005584 c
0.004469

Task: FREQUENCIES C22H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-846.361317

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.022398 b
0.005584 c
0.004469

Vibration Analisys

Harmonic: link
Anharmonic: None