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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Benzo[a]coronene++ (C28H14++)
Molecular Formula
C28H14++
Mass
350.109550 u.
InChIKey
BKEXHLDMHXNTPR-UHFFFAOYSA-N
InChI
1S/C28H14/c1-2-4-20-19(3-1)21-13-11-17-9-7-15-5-6-16-8-10-18-12-14-22(20)28-26(18)24(16)23(15)25(17)27(21)28/h1-14H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C28H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.152856

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010678 b
0.005720 c
0.003725

Task: FREQUENCIES C28H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.152856

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010677 b
0.005720 c
0.003725

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C28H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.148962

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010550 b
0.005782 c
0.003735

Task: FREQUENCIES C28H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.148962

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010550 b
0.005782 c
0.003735

Vibration Analisys

Harmonic: link
Anharmonic: None