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)

504.21800

IR Intesity
(km/mol)

9.53300

Eigenvectors

Diff mu X
(Debye)

-0.20100

Diff mu Y
(Debye)

-0.43000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.03722

0.04930

0.00000

2

0.00095

-0.07335

0.00000

3

0.06606

0.01012

0.00000

4

0.07795

-0.05868

0.00000

5

-0.03963

0.02923

0.00000

6

-0.05253

-0.00293

0.00000

7

-0.02070

0.02022

0.00000

8

0.08434

-0.07554

0.00000

9

-0.01800

0.00581

0.00000

10

0.00309

0.02085

0.00000

11

0.00228

-0.01948

0.00000

12

0.01636

-0.07250

0.00000

13

0.03742

0.00945

0.00000

14

0.03787

0.00490

0.00000

15

-0.04407

0.05925

0.00000

16

-0.08328

0.06463

0.00000

17

-0.05343

0.03334

0.00000

18

-0.05461

-0.00967

0.00000

19

0.05454

0.11629

0.00000

20

-0.02129

-0.15810

0.00000

21

-0.03287

-0.04430

0.00000

22

0.02008

0.07927

0.00000

23

0.09589

-0.04027

0.00000

24

0.05141

-0.00591

0.00000

25

0.04390

0.00654

0.00000

26

0.01363

-0.06813

0.00000

27

-0.04697

0.06004

0.00000

28

-0.08590

0.05841

0.00000

29

0.00863

0.04767

0.00000

30

-0.06845

0.00831

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons