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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Dibenzo[cd,lm]perylene++ (C26H14++)
Molecular Formula
C26H14++
Mass
326.109550 u.
InChIKey
RLPIAOVLTSJCPC-UHFFFAOYSA-N
InChI
1S/C26H14/c1-3-15-7-11-19-21-13-9-17-5-2-6-18-10-14-22(26(21)24(17)18)20-12-8-16(4-1)23(15)25(19)20/h1-14H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C26H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-998.920783

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.018712 b
0.004626 c
0.003709

Task: FREQUENCIES C26H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-998.920783

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.018712 b
0.004626 c
0.003709

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C26H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-998.879206

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.018308 b
0.004690 c
0.003734

Task: FREQUENCIES C26H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-998.879206

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.018308 b
0.004690 c
0.003734

Vibration Analisys

Harmonic: link
Anharmonic: None