Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Tetrabenzocoronene++ (C36H16++)
Molecular Formula
C36H16++
Mass
448.125201 u.
InChIKey
LPRRJGYMKBUNRC-UHFFFAOYSA-N
InChI
1S/C36H16/c1-5-17-13-21-14-19-7-3-11-25-26-12-4-8-20-16-22-15-18-6-2-10-24-23(9-1)27(17)33-31(21)35(29(19)25)36(30(20)26)32(22)34(33)28(18)24/h1-16H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C36H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1381.390871

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006147 b
0.003609 c
0.002274

Task: FREQUENCIES C36H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1381.390871

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006147 b
0.003609 c
0.002274

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C36H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1381.357891

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006172 b
0.003590 c
0.002270

Task: FREQUENCIES C36H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1381.357891

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006172 b
0.003590 c
0.002270

Vibration Analisys

Harmonic: link
Anharmonic: None