Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 0

Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

Electronic States

Energy
(eV)

-692.28642

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)

0.03906
b
(cm-1)

0.00844
c
(cm-1)

0.00694

Dipole Moments

mu_x
(Debye)

-0.13629
mu_y
(Debye)

0.70909
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

813.50800

IR Intesity
(km/mol)

62.10500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

1.21200

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.09959

2

0.00000

0.00000

-0.04896

3

0.00000

0.00000

0.07975

4

0.00000

0.00000

0.00445

5

0.00000

0.00000

0.03331

6

0.00000

0.00000

0.03273

7

0.00000

0.00000

-0.07138

8

0.00000

0.00000

-0.00976

9

0.00000

0.00000

0.01818

10

0.00000

0.00000

-0.02537

11

0.00000

0.00000

0.06105

12

0.00000

0.00000

-0.04430

13

0.00000

0.00000

-0.01050

14

0.00000

0.00000

-0.03458

15

0.00000

0.00000

0.00980

16

0.00000

0.00000

-0.04793

17

0.00000

0.00000

0.03563

18

0.00000

0.00000

-0.00055

19

0.00000

0.00000

0.47910

20

0.00000

0.00000

0.28351

21

0.00000

0.00000

-0.16356

22

0.00000

0.00000

0.12489

23

0.00000

0.00000

0.12373

24

0.00000

0.00000

0.09908

25

0.00000

0.00000

0.23558

26

0.00000

0.00000

0.16532

27

0.00000

0.00000

0.16752

28

0.00000

0.00000

0.12949

29

0.00000

0.00000

-0.04987

30

0.00000

0.00000

-0.18928

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Theoretical spectral database of polycyclic aromatic hydrocarbons