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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Coronene++ (C24H12++)
Molecular Formula
C24H12++
Mass
300.093900 u.
InChIKey
CFWYRFHPCPWGOG-UHFFFAOYSA-N
InChI
1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C24H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-921.451976

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.011084 b
0.011084 c
0.005542

Task: FREQUENCIES C24H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-921.451976

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.011084 b
0.011084 c
0.005542

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C24H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-921.447495

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.011229 b
0.010926 c
0.005538

Task: FREQUENCIES C24H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-921.447495

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.011229 b
0.010926 c
0.005538

Vibration Analisys

Harmonic: link
Anharmonic: None