Benzo[a]coronene (C28H14)

General Molecule Info

Charge: 2

Inchi:1S/C28H14/c1-2-4-20-19(3-1)21-13-11-17-9-7-15-5-6-16-8-10-18-12-14-22(20)28-26(18)24(16)23(15)25(17)27(21)28/h1-14H/q+2

Electronic States

Energy
(eV)

-1073.52965

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.01071
b
(cm-1)

0.00574
c
(cm-1)

0.00373

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.04297

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

734.62700

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.05741

0.00000

0.00000

2

0.05741

0.00000

0.00000

3

0.05477

0.00000

0.00000

4

0.01202

0.00000

0.00000

5

-0.01202

0.00000

0.00000

6

-0.05477

0.00000

0.00000

7

-0.00303

0.00000

0.00000

8

-0.03570

0.00000

0.00000

9

0.03570

0.00000

0.00000

10

0.00303

0.00000

0.00000

11

-0.13951

0.00000

0.00000

12

0.01771

0.00000

0.00000

13

-0.01771

0.00000

0.00000

14

0.13951

0.00000

0.00000

15

0.02314

0.00000

0.00000

16

-0.02314

0.00000

0.00000

17

-0.00628

0.00000

0.00000

18

-0.00378

0.00000

0.00000

19

0.00378

0.00000

0.00000

20

0.00628

0.00000

0.00000

21

0.03732

0.00000

0.00000

22

0.00058

0.00000

0.00000

23

-0.00058

0.00000

0.00000

24

-0.03732

0.00000

0.00000

25

0.03067

0.00000

0.00000

26

-0.03067

0.00000

0.00000

27

-0.04603

0.00000

0.00000

28

0.04603

0.00000

0.00000

29

-0.11667

0.00000

0.00000

30

0.03157

0.00000

0.00000

31

-0.03157

0.00000

0.00000

32

0.11667

0.00000

0.00000

33

-0.09689

0.00000

0.00000

34

0.06342

0.00000

0.00000

35

-0.06342

0.00000

0.00000

36

0.09689

0.00000

0.00000

37

-0.05230

0.00000

0.00000

38

0.04221

0.00000

0.00000

39

-0.04221

0.00000

0.00000

40

0.05230

0.00000

0.00000

41

0.27586

0.00000

0.00000

42

-0.27586

0.00000

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons