Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Fluoranthene++ (C16H10++)
Molecular Formula
C16H10++
Mass
202.078250 u.
InChIKey
IUNJEABDUGDOQC-UHFFFAOYSA-N
InChI
1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C16H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.176439

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.033410 b
0.016570 c
0.011076

Task: FREQUENCIES C16H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.176439

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.033410 b
0.016570 c
0.011076

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.168098

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.033809 b
0.016330 c
0.011012

Task: FREQUENCIES C16H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.168098

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.033809 b
0.016331 c
0.011012

Vibration Analisys

Harmonic: link
Anharmonic: None