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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Chrysene++ (C18H12++)
Molecular Formula
C18H12++
Mass
228.093900 u.
InChIKey
WTWJTBFVLTYJBP-UHFFFAOYSA-N
InChI
1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.659106

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.042547 b
0.008564 c
0.007129

Task: FREQUENCIES C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.659106

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.042547 b
0.008564 c
0.007129

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.645711

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.041252 b
0.008760 c
0.007226

Task: FREQUENCIES C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.645711

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.041252 b
0.008760 c
0.007226

Vibration Analisys

Harmonic: link
Anharmonic: None