Anthracene (C14H10)

General Molecule Info

Charge: 2

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

Electronic States

Energy
(eV)

-539.410380

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31G

Symmetry Group
D2h

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

Dipole Moments

mu_x
(Debye)

0.000000
mu_y
(Debye)

0.000000
mu_z
(Debye)

0.000000

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

6-31G

2

Carbon(C, 6, 12)

6-31G

3

Carbon(C, 6, 12)

6-31G

4

Carbon(C, 6, 12)

6-31G

5

Carbon(C, 6, 12)

6-31G

6

Carbon(C, 6, 12)

6-31G

7

Carbon(C, 6, 12)

6-31G

8

Carbon(C, 6, 12)

6-31G

9

Carbon(C, 6, 12)

6-31G

10

Carbon(C, 6, 12)

6-31G

11

Carbon(C, 6, 12)

6-31G

12

Carbon(C, 6, 12)

6-31G

13

Carbon(C, 6, 12)

6-31G

14

Carbon(C, 6, 12)

6-31G

15

Hydrogen(H, 1, 1)

6-31G

16

Hydrogen(H, 1, 1)

6-31G

17

Hydrogen(H, 1, 1)

6-31G

18

Hydrogen(H, 1, 1)

6-31G

19

Hydrogen(H, 1, 1)

6-31G

20

Hydrogen(H, 1, 1)

6-31G

21

Hydrogen(H, 1, 1)

6-31G

22

Hydrogen(H, 1, 1)

6-31G

23

Hydrogen(H, 1, 1)

6-31G

24

Hydrogen(H, 1, 1)

6-31G

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Theoretical spectral database of polycyclic aromatic hydrocarbons