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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Dibenzo[e,l]pyrene++ (C24H14++)
Molecular Formula
C24H14++
Mass
302.109550 u.
InChIKey
GENKXAHPRGLADI-UHFFFAOYSA-N
InChI
1S/C24H14/c1-2-8-16-15(7-1)19-11-5-13-21-17-9-3-4-10-18(17)22-14-6-12-20(16)24(22)23(19)21/h1-14H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.610310

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.015655 b
0.006777 c
0.004730

Task: FREQUENCIES C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.610310

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.015654 b
0.006777 c
0.004730

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.605586

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.015803 b
0.006705 c
0.004708

Task: FREQUENCIES C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.605586

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.015803 b
0.006705 c
0.004708

Vibration Analisys

Harmonic: link
Anharmonic: None