Chrysene (C18H12)

General Molecule Info

Charge: 0

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

Electronic States

Energy
(eV)

-693.210661

Description
D0

Multiplicity
2

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31+G*

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

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)

6-31+G*

2

Carbon(C, 6, 12)

6-31+G*

3

Carbon(C, 6, 12)

6-31+G*

4

Carbon(C, 6, 12)

6-31+G*

5

Carbon(C, 6, 12)

6-31+G*

6

Carbon(C, 6, 12)

6-31+G*

7

Carbon(C, 6, 12)

6-31+G*

8

Carbon(C, 6, 12)

6-31+G*

9

Carbon(C, 6, 12)

6-31+G*

10

Carbon(C, 6, 12)

6-31+G*

11

Carbon(C, 6, 12)

6-31+G*

12

Carbon(C, 6, 12)

6-31+G*

13

Carbon(C, 6, 12)

6-31+G*

14

Carbon(C, 6, 12)

6-31+G*

15

Carbon(C, 6, 12)

6-31+G*

16

Carbon(C, 6, 12)

6-31+G*

17

Carbon(C, 6, 12)

6-31+G*

18

Carbon(C, 6, 12)

6-31+G*

19

Hydrogen(H, 1, 1)

6-31+G*

20

Hydrogen(H, 1, 1)

6-31+G*

21

Hydrogen(H, 1, 1)

6-31+G*

22

Hydrogen(H, 1, 1)

6-31+G*

23

Hydrogen(H, 1, 1)

6-31+G*

24

Hydrogen(H, 1, 1)

6-31+G*

25

Hydrogen(H, 1, 1)

6-31+G*

26

Hydrogen(H, 1, 1)

6-31+G*

27

Hydrogen(H, 1, 1)

6-31+G*

28

Hydrogen(H, 1, 1)

6-31+G*

29

Hydrogen(H, 1, 1)

6-31+G*

30

Hydrogen(H, 1, 1)

6-31+G*

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Theoretical spectral database of polycyclic aromatic hydrocarbons