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)

1602.34300

IR Intesity
(km/mol)

104.95900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-1.57600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.02396

0.00660

2

0.00000

-0.02396

-0.00660

3

0.00000

0.02045

0.01412

4

0.00000

-0.00611

-0.00117

5

0.00000

-0.00610

0.00116

6

0.00000

0.02044

-0.01412

7

0.00000

-0.06445

-0.02095

8

0.00000

0.04827

0.01086

9

0.00000

0.04827

-0.01086

10

0.00000

-0.06445

0.02095

11

0.00000

0.01642

0.01260

12

0.00000

-0.01614

-0.01359

13

0.00000

-0.01614

0.01359

14

0.00000

0.01643

-0.01260

15

0.00000

0.02157

-0.08233

16

0.00000

0.02157

0.08233

17

0.00000

-0.03105

0.05182

18

0.00000

0.01308

-0.06446

19

0.00000

0.01308

0.06447

20

0.00000

-0.03105

-0.05182

21

0.00000

0.07251

0.01431

22

0.00000

-0.04239

0.00529

23

0.00000

-0.04239

-0.00529

24

0.00000

0.07251

-0.01431

25

0.00000

-0.00288

-0.00932

26

0.00000

-0.00288

0.00932

27

0.00000

0.00053

0.00445

28

0.00000

0.00054

-0.00445

29

0.00000

-0.03662

-0.14374

30

0.00000

0.01775

0.17403

31

0.00000

0.01774

-0.17403

32

0.00000

-0.03662

0.14375

33

0.00000

-0.16276

-0.13809

34

0.00000

0.07264

0.07916

35

0.00000

0.07264

-0.07915

36

0.00000

-0.16276

0.13810

37

0.00000

-0.00979

-0.00086

38

0.00000

0.05210

0.02566

39

0.00000

0.05210

-0.02567

40

0.00000

-0.00980

0.00086

41

0.00000

-0.00304

0.06453

42

0.00000

-0.00304

-0.06453

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Theoretical spectral database of polycyclic aromatic hydrocarbons