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Coronene- (C24H12-)
Molecular Formula
C24H12-
Mass
300.093900 u.
InChIKey
JXBCGFBRMFVELX-UHFFFAOYSA-N
InChI
1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H/q-1
Related Molecules
Electronic States :

Task: OPTIMIZE C24H12-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.111835

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.011067 b
0.010982 c
0.005512

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

D95V**

2

Carbon(C, 6, 12)

D95V**

3

Carbon(C, 6, 12)

D95V**

4

Carbon(C, 6, 12)

D95V**

5

Carbon(C, 6, 12)

D95V**

6

Carbon(C, 6, 12)

D95V**

7

Carbon(C, 6, 12)

D95V**

8

Carbon(C, 6, 12)

D95V**

9

Carbon(C, 6, 12)

D95V**

10

Carbon(C, 6, 12)

D95V**

11

Carbon(C, 6, 12)

D95V**

12

Carbon(C, 6, 12)

D95V**

13

Carbon(C, 6, 12)

D95V**

14

Carbon(C, 6, 12)

D95V**

15

Carbon(C, 6, 12)

D95V**

16

Carbon(C, 6, 12)

D95V**

17

Carbon(C, 6, 12)

D95V**

18

Carbon(C, 6, 12)

D95V**

19

Carbon(C, 6, 12)

D95V**

20

Carbon(C, 6, 12)

D95V**

21

Carbon(C, 6, 12)

D95V**

22

Carbon(C, 6, 12)

D95V**

23

Carbon(C, 6, 12)

D95V**

24

Carbon(C, 6, 12)

D95V**

25

Hydrogen(H, 1, 1)

D95V**

26

Hydrogen(H, 1, 1)

D95V**

27

Hydrogen(H, 1, 1)

D95V**

28

Hydrogen(H, 1, 1)

D95V**

29

Hydrogen(H, 1, 1)

D95V**

30

Hydrogen(H, 1, 1)

D95V**

31

Hydrogen(H, 1, 1)

D95V**

32

Hydrogen(H, 1, 1)

D95V**

33

Hydrogen(H, 1, 1)

D95V**

34

Hydrogen(H, 1, 1)

D95V**

35

Hydrogen(H, 1, 1)

D95V**

36

Hydrogen(H, 1, 1)

D95V**