Anthracene (C14H10)

General Molecule Info

Charge: 0

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

Electronic States

Energy
(eV)

-538.582340

Description
D0

Multiplicity
2

Is Minimum
no

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)

0.000000
mu_y
(Debye)

0.000000
mu_z
(Debye)

0.000000

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

4-31g

2

Carbon(C, 6, 12)

4-31g

3

Carbon(C, 6, 12)

4-31g

4

Carbon(C, 6, 12)

4-31g

5

Carbon(C, 6, 12)

4-31g

6

Carbon(C, 6, 12)

4-31g

7

Carbon(C, 6, 12)

4-31g

8

Carbon(C, 6, 12)

4-31g

9

Carbon(C, 6, 12)

4-31g

10

Carbon(C, 6, 12)

4-31g

11

Carbon(C, 6, 12)

4-31g

12

Carbon(C, 6, 12)

4-31g

13

Carbon(C, 6, 12)

4-31g

14

Carbon(C, 6, 12)

4-31g

15

Hydrogen(H, 1, 1)

4-31g

16

Hydrogen(H, 1, 1)

4-31g

17

Hydrogen(H, 1, 1)

4-31g

18

Hydrogen(H, 1, 1)

4-31g

19

Hydrogen(H, 1, 1)

4-31g

20

Hydrogen(H, 1, 1)

4-31g

21

Hydrogen(H, 1, 1)

4-31g

22

Hydrogen(H, 1, 1)

4-31g

23

Hydrogen(H, 1, 1)

4-31g

24

Hydrogen(H, 1, 1)

4-31g

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Theoretical spectral database of polycyclic aromatic hydrocarbons