Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 2

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/q+2

Electronic States

Energy
(eV)

-691.62999

Description
S0

Multiplicity
1

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)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

542.85500

IR Intesity
(km/mol)

48.64000

Eigenvectors

Diff mu X
(Debye)

0.04700

Diff mu Y
(Debye)

1.07200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.01548

-0.01452

0.00000

2

0.03308

-0.05900

0.00000

3

0.02351

-0.07162

0.00000

4

0.02037

-0.06134

0.00000

5

-0.02766

-0.00036

0.00000

6

-0.01311

0.00523

0.00000

7

0.02805

-0.06104

0.00000

8

-0.07368

0.01849

0.00000

9

-0.03502

0.01685

0.00000

10

0.01819

0.02697

0.00000

11

-0.07135

0.02491

0.00000

12

-0.11011

0.02191

0.00000

13

0.01266

0.03991

0.00000

14

0.02231

0.05078

0.00000

15

0.06518

-0.04597

0.00000

16

0.10207

-0.02898

0.00000

17

0.01696

0.06562

0.00000

18

0.00325

0.06160

0.00000

19

-0.00716

0.01630

0.00000

20

0.02230

-0.10133

0.00000

21

-0.03740

0.00623

0.00000

22

0.02255

0.04561

0.00000

23

-0.04997

0.10169

0.00000

24

0.04053

0.01197

0.00000

25

0.01026

0.04870

0.00000

26

-0.10364

0.01271

0.00000

27

0.02970

0.00136

0.00000

28

0.08636

-0.07605

0.00000

29

-0.05331

0.05058

0.00000

30

0.04910

0.00776

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons