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Corannulene (C20H10)
Molecular Formula
C20H10
Mass
250.078250 u.
InChIKey
VXRUJZQPKRBJKH-UHFFFAOYSA-N
InChI
1S/C20H10/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11(1)16-17(12)19(14)20(15)18(13)16/h1-10H
Related Molecules
Electronic States :

Task: OPTIMIZE C20H10/0 DFT/B3LYP/6-31+G*

Energy
(eV)
-768.172523

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-31+G*

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
-0.841293

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

6-31+G*

2

Carbon(C, 6, 12)

6-31+G*

3

Carbon(C, 6, 12)

6-31+G*

4

Carbon(C, 6, 12)

6-31+G*

5

Carbon(C, 6, 12)

6-31+G*

6

Carbon(C, 6, 12)

6-31+G*

7

Carbon(C, 6, 12)

6-31+G*

8

Carbon(C, 6, 12)

6-31+G*

9

Carbon(C, 6, 12)

6-31+G*

10

Carbon(C, 6, 12)

6-31+G*

11

Carbon(C, 6, 12)

6-31+G*

12

Carbon(C, 6, 12)

6-31+G*

13

Carbon(C, 6, 12)

6-31+G*

14

Carbon(C, 6, 12)

6-31+G*

15

Carbon(C, 6, 12)

6-31+G*

16

Carbon(C, 6, 12)

6-31+G*

17

Carbon(C, 6, 12)

6-31+G*

18

Carbon(C, 6, 12)

6-31+G*

19

Carbon(C, 6, 12)

6-31+G*

20

Carbon(C, 6, 12)

6-31+G*

21

Hydrogen(H, 1, 1)

6-31+G*

22

Hydrogen(H, 1, 1)

6-31+G*

23

Hydrogen(H, 1, 1)

6-31+G*

24

Hydrogen(H, 1, 1)

6-31+G*

25

Hydrogen(H, 1, 1)

6-31+G*

26

Hydrogen(H, 1, 1)

6-31+G*

27

Hydrogen(H, 1, 1)

6-31+G*

28

Hydrogen(H, 1, 1)

6-31+G*

29

Hydrogen(H, 1, 1)

6-31+G*

30

Hydrogen(H, 1, 1)

6-31+G*