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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Quaterrylene++ (C40H20++)
Molecular Formula
C40H20++
Mass
500.156501 u.
InChIKey
OGCSHDLMNGCDDL-UHFFFAOYSA-N
InChI
1S/C40H20/c1-5-21-6-2-10-24-28-14-18-32-34-20-16-30-26-12-4-8-22-7-3-11-25(36(22)26)29-15-19-33(40(34)38(29)30)31-17-13-27(37(28)39(31)32)23(9-1)35(21)24/h1-20H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C40H20++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1536.268978

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010335 b
0.001360 c
0.001202

Task: FREQUENCIES C40H20++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1536.268978

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010335 b
0.001360 c
0.001202

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C40H20++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1536.237504

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010364 b
0.001352 c
0.001196

Task: FREQUENCIES C40H20++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1536.237504

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010365 b
0.001352 c
0.001196

Vibration Analisys

Harmonic: link
Anharmonic: None