Theoretical spectral database of polycyclic aromatic hydrocarbons

Anthracene (C14H10)

General Molecule Info

Charge: 1

Inchi:1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H/q+1

Electronic States

Energy From

Energy
(eV)
-534.61695

Description
S1

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - LDA

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)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.00000

Energy To

Energy
(eV)
-534.64284

Description
D0

Multiplicity
2

Is Minimum
no

Symmetry

Theory Level

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)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.00000

Energy
(eV)
0.02589

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