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Circumpyrene++ (C42H16++)
Molecular Formula
C42H16++
Mass
520.125201 u.
InChIKey
UWDQAUHLRLBAGQ-UHFFFAOYSA-N
InChI
1S/C42H16/c1-5-19-13-23-9-10-25-15-21-7-3-18-4-8-22-16-26-12-11-24-14-20-6-2-17(1)27-29(19)37-33(23)35(25)39-31(21)28(18)32(22)40-36(26)34(24)38(30(20)27)41(37)42(39)40/h1-16H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C42H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1610.163234

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.004398 b
0.002983 c
0.001777

Task: FREQUENCIES C42H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1610.163234

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.004398 b
0.002983 c
0.001777

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C42H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1610.143124

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.004360 b
0.003003 c
0.001778

Task: FREQUENCIES C42H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1610.143124

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.004360 b
0.003003 c
0.001778

Vibration Analisys

Harmonic: link
Anharmonic: None