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)

889.79700

IR Intesity
(km/mol)

11.75100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.52700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.03594

2

0.00000

0.00000

-0.01358

3

0.00000

0.00000

0.01062

4

0.00000

0.00000

-0.00003

5

0.00000

0.00000

0.04868

6

0.00000

0.00000

0.01947

7

0.00000

0.00000

-0.00604

8

0.00000

0.00000

0.00048

9

0.00000

0.00000

-0.10413

10

0.00000

0.00000

-0.07246

11

0.00000

0.00000

0.00197

12

0.00000

0.00000

-0.00208

13

0.00000

0.00000

0.05165

14

0.00000

0.00000

0.05550

15

0.00000

0.00000

0.00473

16

0.00000

0.00000

-0.00529

17

0.00000

0.00000

0.00066

18

0.00000

0.00000

0.00126

19

0.00000

0.00000

0.12078

20

0.00000

0.00000

0.05072

21

0.00000

0.00000

0.55605

22

0.00000

0.00000

0.40520

23

0.00000

0.00000

-0.00503

24

0.00000

0.00000

-0.28021

25

0.00000

0.00000

-0.33059

26

0.00000

0.00000

0.01038

27

0.00000

0.00000

-0.01115

28

0.00000

0.00000

0.02460

29

0.00000

0.00000

0.00258

30

0.00000

0.00000

-0.01293

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Theoretical spectral database of polycyclic aromatic hydrocarbons