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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Tetrabenzocoronene++ (C36H16++)
Molecular Formula
C36H16++
Mass
448.125201 u.
InChIKey
LPRRJGYMKBUNRC-UHFFFAOYSA-N
InChI
1S/C36H16/c1-5-17-13-21-14-19-7-3-11-25-26-12-4-8-20-16-22-15-18-6-2-10-24-23(9-1)27(17)33-31(21)35(29(19)25)36(30(20)26)32(22)34(33)28(18)24/h1-16H/q+2
Related Molecules
Electronic States :

Task: OPTIMIZE C36H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1381.390871

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006147 b
0.003609 c
0.002274

#

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

Carbon(C, 6, 12)

D95V**

26

Carbon(C, 6, 12)

D95V**

27

Carbon(C, 6, 12)

D95V**

28

Carbon(C, 6, 12)

D95V**

29

Carbon(C, 6, 12)

D95V**

30

Carbon(C, 6, 12)

D95V**

31

Carbon(C, 6, 12)

D95V**

32

Carbon(C, 6, 12)

D95V**

33

Carbon(C, 6, 12)

D95V**

34

Carbon(C, 6, 12)

D95V**

35

Carbon(C, 6, 12)

D95V**

36

Carbon(C, 6, 12)

D95V**

37

Hydrogen(H, 1, 1)

D95V**

38

Hydrogen(H, 1, 1)

D95V**

39

Hydrogen(H, 1, 1)

D95V**

40

Hydrogen(H, 1, 1)

D95V**

41

Hydrogen(H, 1, 1)

D95V**

42

Hydrogen(H, 1, 1)

D95V**

43

Hydrogen(H, 1, 1)

D95V**

44

Hydrogen(H, 1, 1)

D95V**

45

Hydrogen(H, 1, 1)

D95V**

46

Hydrogen(H, 1, 1)

D95V**

47

Hydrogen(H, 1, 1)

D95V**

48

Hydrogen(H, 1, 1)

D95V**

49

Hydrogen(H, 1, 1)

D95V**

50

Hydrogen(H, 1, 1)

D95V**

51

Hydrogen(H, 1, 1)

D95V**

52

Hydrogen(H, 1, 1)

D95V**