10-dehydro-anthracene (C14)

General Molecule Info

Charge: 0

Inchi:1S/C14/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1

Electronic States

Energy
(eV)
-532.024008

Description
S1

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

 mu_x
(Debye)
-0.000105 mu_y
(Debye)
0.000002 mu_z
(Debye)
-0.000031

Energy
(eV)
-532.819140

Description
T0

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

 mu_x
(Debye)
-0.004900 mu_y
(Debye)
0.000001 mu_z
(Debye)
-0.000034

Energy
(eV)
-532.087768

Description
T0

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

 mu_x
(Debye)
-0.000562 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000001

Ionisation Energies

theoretic adiabatic ionisation energy -0.305801 eV Charge: 1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.294031 eV Charge: 1; Multiplicity: 4

Charge: 0

Inchi:1S/C14/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14(10)13

Electronic States

Energy
(eV)
-532.780855

Description
S1

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

 mu_x
(Debye)
-0.001024 mu_y
(Debye)
-0.000024 mu_z
(Debye)
0.000519
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Theoretical spectral database of polycyclic aromatic hydrocarbons