1-dehydro-anthracene 1 (C14H9)

General Molecule Info

Charge: 0

Inchi:1S/C14H9/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-3,5-10H

Electronic States

Energy
(eV)
-538.145550

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Dipole Moments

 mu_x
(Debye)
0.194658 mu_y
(Debye)
0.322508 mu_z
(Debye)
0.000000

Energy
(eV)
-538.145549

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants
a
(cm-1)
0.071925 b
(cm-1)
0.015389 c
(cm-1)
0.012677

Dipole Moments

 mu_x
(Debye)
0.194644 mu_y
(Debye)
0.322515 mu_z
(Debye)
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

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Theoretical spectral database of polycyclic aromatic hydrocarbons