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Hexahydro(1,2,3,6,7,8)pyrene (C16H16)
Molecular Formula
C16H16
Mass
208.125201 u.
InChIKey
MBAIEZXRGAOPKH-UHFFFAOYSA-N
InChI
1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2
Related Molecules
Electronic States :

Task: OPTIMIZE C16H16/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-618.612226

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.032323 b
0.016461 c
0.011174

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

4-31G

2

Carbon(C, 6, 12)

4-31G

3

Carbon(C, 6, 12)

4-31G

4

Carbon(C, 6, 12)

4-31G

5

Carbon(C, 6, 12)

4-31G

6

Carbon(C, 6, 12)

4-31G

7

Carbon(C, 6, 12)

4-31G

8

Carbon(C, 6, 12)

4-31G

9

Carbon(C, 6, 12)

4-31G

10

Carbon(C, 6, 12)

4-31G

11

Carbon(C, 6, 12)

4-31G

12

Carbon(C, 6, 12)

4-31G

13

Carbon(C, 6, 12)

4-31G

14

Carbon(C, 6, 12)

4-31G

15

Carbon(C, 6, 12)

4-31G

16

Carbon(C, 6, 12)

4-31G

17

Hydrogen(H, 1, 1)

4-31G

18

Hydrogen(H, 1, 1)

4-31G

19

Hydrogen(H, 1, 1)

4-31G

20

Hydrogen(H, 1, 1)

4-31G

21

Hydrogen(H, 1, 1)

4-31G

22

Hydrogen(H, 1, 1)

4-31G

23

Hydrogen(H, 1, 1)

4-31G

24

Hydrogen(H, 1, 1)

4-31G

25

Hydrogen(H, 1, 1)

4-31G

26

Hydrogen(H, 1, 1)

4-31G

27

Hydrogen(H, 1, 1)

4-31G

28

Hydrogen(H, 1, 1)

4-31G

29

Hydrogen(H, 1, 1)

4-31G

30

Hydrogen(H, 1, 1)

4-31G

31

Hydrogen(H, 1, 1)

4-31G

32

Hydrogen(H, 1, 1)

4-31G