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)

466.51100

IR Intesity
(km/mol)

5.87100

Eigenvectors

Diff mu X
(Debye)

0.01200

Diff mu Y
(Debye)

-0.37300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.03211

0.02418

0.00000

2

-0.02397

-0.02757

0.00000

3

-0.04695

0.02953

0.00000

4

-0.08795

-0.04581

0.00000

5

0.03804

0.02982

0.00000

6

0.02162

-0.03563

0.00000

7

0.04841

0.05550

0.00000

8

-0.07553

-0.09106

0.00000

9

0.04663

0.04999

0.00000

10

0.03453

-0.03846

0.00000

11

0.06256

0.05620

0.00000

12

0.03506

-0.05978

0.00000

13

0.03114

0.05017

0.00000

14

0.01430

-0.01003

0.00000

15

0.04187

0.00005

0.00000

16

-0.03272

-0.02254

0.00000

17

-0.05145

-0.00239

0.00000

18

-0.01571

0.05819

0.00000

19

-0.04910

-0.04129

0.00000

20

-0.00644

0.03788

0.00000

21

0.04844

0.05550

0.00000

22

0.03442

-0.03698

0.00000

23

-0.09632

-0.15671

0.00000

24

0.00621

0.07670

0.00000

25

-0.03464

-0.02165

0.00000

26

0.11918

-0.15265

0.00000

27

0.08571

-0.05091

0.00000

28

-0.04629

-0.06460

0.00000

29

-0.08436

-0.00768

0.00000

30

-0.06951

0.11997

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons