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)

754.56900

IR Intesity
(km/mol)

8.01400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.43600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.00181

0.02137

2

0.00000

-0.00181

-0.02137

3

0.00000

-0.02659

0.01644

4

0.00000

-0.02421

-0.02887

5

0.00000

-0.02421

0.02887

6

0.00000

-0.02659

-0.01644

7

0.00000

-0.02699

-0.01541

8

0.00000

-0.00881

-0.02174

9

0.00000

-0.00881

0.02174

10

0.00000

-0.02699

0.01541

11

0.00000

-0.07312

-0.02205

12

0.00000

0.03532

-0.05063

13

0.00000

0.03532

0.05062

14

0.00000

-0.07313

0.02205

15

0.00000

0.02664

0.01294

16

0.00000

0.02664

-0.01294

17

0.00000

0.07495

0.02079

18

0.00000

0.01059

0.02559

19

0.00000

0.01058

-0.02558

20

0.00000

0.07495

-0.02080

21

0.00000

0.02344

0.05924

22

0.00000

-0.03165

0.03572

23

0.00000

-0.03165

-0.03571

24

0.00000

0.02344

-0.05924

25

0.00000

-0.03264

-0.04444

26

0.00000

-0.03265

0.04444

27

0.00000

0.04984

-0.07347

28

0.00000

0.04984

0.07348

29

0.00000

0.07678

0.01750

30

0.00000

0.00996

-0.00876

31

0.00000

0.00996

0.00876

32

0.00000

0.07678

-0.01750

33

0.00000

0.01985

0.05513

34

0.00000

-0.02122

0.04253

35

0.00000

-0.02122

-0.04252

36

0.00000

0.01985

-0.05513

37

0.00000

0.00206

-0.10221

38

0.00000

0.00146

-0.07188

39

0.00000

0.00146

0.07187

40

0.00000

0.00207

0.10221

41

0.00000

-0.02883

0.05994

42

0.00000

-0.02884

-0.05994

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Theoretical spectral database of polycyclic aromatic hydrocarbons