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)

690.71300

IR Intesity
(km/mol)

2.94100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.26400

Eigenvectors

#

X

Y

Z

1

0.00000

-0.01126

-0.00604

2

0.00000

0.01126

-0.00605

3

0.00000

0.00432

-0.02121

4

0.00000

-0.00327

0.00304

5

0.00000

0.00327

0.00304

6

0.00000

-0.00432

-0.02121

7

0.00000

0.01635

-0.01494

8

0.00000

-0.01607

0.00258

9

0.00000

0.01607

0.00258

10

0.00000

-0.01635

-0.01494

11

0.00000

-0.02787

0.05566

12

0.00000

0.00316

-0.03731

13

0.00000

-0.00317

-0.03732

14

0.00000

0.02787

0.05566

15

0.00000

-0.01129

0.00623

16

0.00000

0.01128

0.00623

17

0.00000

-0.03803

-0.04067

18

0.00000

0.01314

0.04781

19

0.00000

-0.01313

0.04781

20

0.00000

0.03802

-0.04068

21

0.00000

0.00771

-0.07376

22

0.00000

-0.01715

0.07149

23

0.00000

0.01715

0.07148

24

0.00000

-0.00771

-0.07376

25

0.00000

-0.11390

0.03224

26

0.00000

0.11390

0.03224

27

0.00000

-0.00982

-0.03005

28

0.00000

0.00982

-0.03005

29

0.00000

-0.03779

-0.03885

30

0.00000

0.01240

0.03743

31

0.00000

-0.01239

0.03742

32

0.00000

0.03779

-0.03886

33

0.00000

0.01357

-0.07094

34

0.00000

-0.00001

0.08305

35

0.00000

0.00002

0.08304

36

0.00000

-0.01356

-0.07095

37

0.00000

0.07105

0.01864

38

0.00000

0.02444

-0.02588

39

0.00000

-0.02445

-0.02588

40

0.00000

-0.07105

0.01864

41

0.00000

-0.11583

0.05555

42

0.00000

0.11583

0.05555

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons