Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 0

Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

Electronic States

Energy
(eV)

-691.622425

Description
T1

Multiplicity
3

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)

0.104130
mu_y
(Debye)

-0.211082
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

Carbon(C, 6, 12)

4-31g

16

Carbon(C, 6, 12)

4-31g

17

Carbon(C, 6, 12)

4-31g

18

Carbon(C, 6, 12)

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

25

Hydrogen(H, 1, 1)

4-31g

26

Hydrogen(H, 1, 1)

4-31g

27

Hydrogen(H, 1, 1)

4-31g

28

Hydrogen(H, 1, 1)

4-31g

29

Hydrogen(H, 1, 1)

4-31g

30

Hydrogen(H, 1, 1)

4-31g

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Theoretical spectral database of polycyclic aromatic hydrocarbons