Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Dibenzo[b,def]chrysene++ (C24H14++)
Molecular Formula
C24H14++
Mass
302.109550 u.
InChIKey
WVBMOSOVSVYTDM-UHFFFAOYSA-N
InChI
1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H/q+2
Related Molecules
Electronic States :




 
States found : 6

Task: OPTIMIZE C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.653628

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.025251 b
0.004675 c
0.003945

Task: FREQUENCIES C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.653628

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.025251 b
0.004675 c
0.003945

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.621511

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.025080 b
0.004686 c
0.003948

Task: FREQUENCIES C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.621511

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.025080 b
0.004686 c
0.003948

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.616480

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.024755 b
0.004730 c
0.003971

Task: FREQUENCIES C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.616480

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.024755 b
0.004730 c
0.003971

Vibration Analisys

Harmonic: link
Anharmonic: None