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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Benzo[a]anthracene (C18H12++)
Molecular Formula
C18H12++
Mass
228.093900 u.
InChIKey
AJHJJILTTUUKSM-UHFFFAOYSA-N
InChI
1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.666979

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.039691 b
0.008398 c
0.006932

Task: FREQUENCIES C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.666979

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.039691 b
0.008398 c
0.006931

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.660066

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.038653 b
0.008505 c
0.006971

Task: FREQUENCIES C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.660066

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.038652 b
0.008506 c
0.006971

Vibration Analisys

Harmonic: link
Anharmonic: None