Benzo[a]pyrene (C20H12)

General Molecule Info

Charge: 2

Inchi:1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/q+2

Electronic States

Energy
(eV)

-767.762524

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)

-0.024772
mu_y
(Debye)

-0.493775
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

Carbon(C, 6, 12)

4-31g

20

Carbon(C, 6, 12)

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

31

Hydrogen(H, 1, 1)

4-31g

32

Hydrogen(H, 1, 1)

4-31g

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons