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Dihydro(4,5)pyrene (C16H12)
Molecular Formula
C16H12
Mass
204.093900 u.
InChIKey
WPCIUCNVWJNRCD-UHFFFAOYSA-N
InChI
1S/C16H12/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-7,9H,8,10H2
Related Molecules
Electronic States :

Task: OPTIMIZE C16H12/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-617.022678

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.032185 b
0.018216 c
0.011765

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.628100

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

CUSTOM

2

Carbon(C, 6, 12)

CUSTOM

3

Carbon(C, 6, 12)

CUSTOM

4

Carbon(C, 6, 12)

CUSTOM

5

Carbon(C, 6, 12)

CUSTOM

6

Carbon(C, 6, 12)

CUSTOM

7

Carbon(C, 6, 12)

CUSTOM

8

Carbon(C, 6, 12)

CUSTOM

9

Carbon(C, 6, 12)

CUSTOM

10

Carbon(C, 6, 12)

CUSTOM

11

Carbon(C, 6, 12)

CUSTOM

12

Carbon(C, 6, 12)

CUSTOM

13

Carbon(C, 6, 12)

CUSTOM

14

Carbon(C, 6, 12)

CUSTOM

15

Carbon(C, 6, 12)

CUSTOM

16

Carbon(C, 6, 12)

CUSTOM

17

Hydrogen(H, 1, 1)

CUSTOM

18

Hydrogen(H, 1, 1)

CUSTOM

19

Hydrogen(H, 1, 1)

CUSTOM

20

Hydrogen(H, 1, 1)

CUSTOM

21

Hydrogen(H, 1, 1)

CUSTOM

22

Hydrogen(H, 1, 1)

CUSTOM

23

Hydrogen(H, 1, 1)

CUSTOM

24

Hydrogen(H, 1, 1)

CUSTOM

25

Hydrogen(H, 1, 1)

CUSTOM

26

Hydrogen(H, 1, 1)

CUSTOM

27

Hydrogen(H, 1, 1)

CUSTOM

28

Hydrogen(H, 1, 1)

CUSTOM