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)

72.56100

IR Intesity
(km/mol)

0.14300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.05800

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.06441

2

0.00000

0.00000

0.07121

3

0.00000

0.00000

0.06764

4

0.00000

0.00000

0.06255

5

0.00000

0.00000

0.03065

6

0.00000

0.00000

0.03754

7

0.00000

0.00000

0.04757

8

0.00000

0.00000

0.02001

9

0.00000

0.00000

-0.03078

10

0.00000

0.00000

-0.01254

11

0.00000

0.00000

-0.03681

12

0.00000

0.00000

-0.04257

13

0.00000

0.00000

-0.08979

14

0.00000

0.00000

-0.07952

15

0.00000

0.00000

0.09199

16

0.00000

0.00000

0.02908

17

0.00000

0.00000

-0.08624

18

0.00000

0.00000

-0.11273

19

0.00000

0.00000

0.04725

20

0.00000

0.00000

0.06601

21

0.00000

0.00000

-0.04041

22

0.00000

0.00000

-0.00893

23

0.00000

0.00000

0.01565

24

0.00000

0.00000

-0.14334

25

0.00000

0.00000

-0.12474

26

0.00000

0.00000

-0.09768

27

0.00000

0.00000

0.18015

28

0.00000

0.00000

0.06637

29

0.00000

0.00000

-0.14646

30

0.00000

0.00000

-0.19080

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Theoretical spectral database of polycyclic aromatic hydrocarbons