Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Fluorene++ (C13H10++)
Molecular Formula
C13H10++
Mass
166.078250 u.
InChIKey
CNEGKICCMULLKX-UHFFFAOYSA-N
InChI
1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C13H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-500.802314

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.067599 b
0.020098 c
0.015537

Task: FREQUENCIES C13H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-500.802314

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.067599 b
0.020098 c
0.015537

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C13H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-500.785339

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.070709 b
0.019457 c
0.015301

Task: FREQUENCIES C13H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-500.785339

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.070709 b
0.019457 c
0.015301

Vibration Analisys

Harmonic: link
Anharmonic: None