Benzo[a]coronene (C28H14)

General Molecule Info

Charge: 0

Inchi:1S/C28H14/c1-2-4-20-19(3-1)21-13-11-17-9-7-15-5-6-16-8-10-18-12-14-22(20)28-26(18)24(16)23(15)25(17)27(21)28/h1-14H

Electronic States

Energy
(eV)

-1075.591491

Description
D0

Multiplicity
2

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)

0.000000
mu_y
(Debye)

0.000000
mu_z
(Debye)

0.020016

#

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

Carbon(C, 6, 12)

6-31+G*

20

Carbon(C, 6, 12)

6-31+G*

21

Carbon(C, 6, 12)

6-31+G*

22

Carbon(C, 6, 12)

6-31+G*

23

Carbon(C, 6, 12)

6-31+G*

24

Carbon(C, 6, 12)

6-31+G*

25

Carbon(C, 6, 12)

6-31+G*

26

Carbon(C, 6, 12)

6-31+G*

27

Carbon(C, 6, 12)

6-31+G*

28

Carbon(C, 6, 12)

6-31+G*

29

Hydrogen(H, 1, 1)

6-31+G*

30

Hydrogen(H, 1, 1)

6-31+G*

31

Hydrogen(H, 1, 1)

6-31+G*

32

Hydrogen(H, 1, 1)

6-31+G*

33

Hydrogen(H, 1, 1)

6-31+G*

34

Hydrogen(H, 1, 1)

6-31+G*

35

Hydrogen(H, 1, 1)

6-31+G*

36

Hydrogen(H, 1, 1)

6-31+G*

37

Hydrogen(H, 1, 1)

6-31+G*

38

Hydrogen(H, 1, 1)

6-31+G*

39

Hydrogen(H, 1, 1)

6-31+G*

40

Hydrogen(H, 1, 1)

6-31+G*

41

Hydrogen(H, 1, 1)

6-31+G*

42

Hydrogen(H, 1, 1)

6-31+G*

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons