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Quaterrylene++ (C40H20++)
Molecular Formula
C40H20++
Mass
500.156501 u.
InChIKey
OGCSHDLMNGCDDL-UHFFFAOYSA-N
InChI
1S/C40H20/c1-5-21-6-2-10-24-28-14-18-32-34-20-16-30-26-12-4-8-22-7-3-11-25(36(22)26)29-15-19-33(40(34)38(29)30)31-17-13-27(37(28)39(31)32)23(9-1)35(21)24/h1-20H/q+2
Related Molecules
Electronic States :

Task: FREQUENCIES C40H20++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1536.237504

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.010365 b
0.001352 c
0.001196

Vibration Analisys

Harmonic: link
Anharmonic: None

#

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

Carbon(C, 6, 12)

D95V**

38

Carbon(C, 6, 12)

D95V**

39

Carbon(C, 6, 12)

D95V**

40

Carbon(C, 6, 12)

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**

53

Hydrogen(H, 1, 1)

D95V**

54

Hydrogen(H, 1, 1)

D95V**

55

Hydrogen(H, 1, 1)

D95V**

56

Hydrogen(H, 1, 1)

D95V**

57

Hydrogen(H, 1, 1)

D95V**

58

Hydrogen(H, 1, 1)

D95V**

59

Hydrogen(H, 1, 1)

D95V**

60

Hydrogen(H, 1, 1)

D95V**