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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Terrylene++ (C30H16++)
Molecular Formula
C30H16++
Mass
376.125201 u.
InChIKey
CQWYSUKELOENSS-UHFFFAOYSA-N
InChI
1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C30H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1152.620494

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.013737 b
0.003240 c
0.002621

Task: FREQUENCIES C30H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1152.620494

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.013737 b
0.003240 c
0.002621

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C30H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1152.581196

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.013776 b
0.003216 c
0.002608

Task: FREQUENCIES C30H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1152.581196

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.013776 b
0.003216 c
0.002607

Vibration Analisys

Harmonic: link
Anharmonic: None