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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Hexabenzocoronene++ (C42H18++)
Molecular Formula
C42H18++
Mass
522.140851 u.
InChIKey
NLRKZIAJEUSHRK-UHFFFAOYSA-N
InChI
1S/C42H18/c1-7-19-21-9-2-11-23-25-13-4-15-27-29-17-6-18-30-28-16-5-14-26-24-12-3-10-22-20(8-1)31(19)37-38(32(21)23)40(34(25)27)42(36(29)30)41(35(26)28)39(37)33(22)24/h1-18H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C42H18++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1611.299313

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.003490 b
0.003490 c
0.001745

Task: FREQUENCIES C42H18++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1611.299313

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.003490 b
0.003490 c
0.001745

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C42H18++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1611.297027

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.003520 b
0.003459 c
0.001745

Task: FREQUENCIES C42H18++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1611.297027

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.003520 b
0.003459 c
0.001745

Vibration Analisys

Harmonic: link
Anharmonic: None