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)

1412.08400

IR Intesity
(km/mol)

14.36000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.58300

Eigenvectors

#

X

Y

Z

1

0.00000

0.06116

0.02775

2

0.00000

-0.06116

0.02775

3

0.00000

0.01624

-0.06071

4

0.00000

0.01216

0.03937

5

0.00000

-0.01216

0.03938

6

0.00000

-0.01624

-0.06070

7

0.00000

-0.04831

0.05253

8

0.00000

0.05353

-0.06932

9

0.00000

-0.05353

-0.06932

10

0.00000

0.04831

0.05253

11

0.00000

0.00450

-0.02583

12

0.00000

0.02133

0.01839

13

0.00000

-0.02133

0.01839

14

0.00000

-0.00450

-0.02583

15

0.00000

-0.05412

-0.01513

16

0.00000

0.05412

-0.01513

17

0.00000

-0.00396

-0.05226

18

0.00000

0.00166

0.04071

19

0.00000

-0.00166

0.04071

20

0.00000

0.00397

-0.05226

21

0.00000

0.03666

0.02741

22

0.00000

-0.04593

-0.00606

23

0.00000

0.04594

-0.00606

24

0.00000

-0.03665

0.02741

25

0.00000

-0.00261

0.01044

26

0.00000

0.00261

0.01044

27

0.00000

-0.02456

-0.00361

28

0.00000

0.02456

-0.00361

29

0.00000

-0.00673

0.02623

30

0.00000

0.00195

0.03543

31

0.00000

-0.00195

0.03542

32

0.00000

0.00673

0.02624

33

0.00000

0.09687

0.06545

34

0.00000

-0.10975

-0.04228

35

0.00000

0.10973

-0.04228

36

0.00000

-0.09685

0.06545

37

0.00000

0.03962

0.03677

38

0.00000

0.13081

0.08157

39

0.00000

-0.13081

0.08158

40

0.00000

-0.03961

0.03677

41

0.00000

-0.00370

-0.00906

42

0.00000

0.00370

-0.00904

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons