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)

-692.03603

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)

0.03932
b
(cm-1)

0.00852
c
(cm-1)

0.00700

Dipole Moments

mu_x
(Debye)

0.12919
mu_y
(Debye)

-0.56125
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

538.67600

IR Intesity
(km/mol)

5.13200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.34800

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.00612

2

0.00000

0.00000

0.00553

3

0.00000

0.00000

-0.11692

4

0.00000

0.00000

-0.07166

5

0.00000

0.00000

0.04489

6

0.00000

0.00000

0.02373

7

0.00000

0.00000

0.11506

8

0.00000

0.00000

0.08221

9

0.00000

0.00000

-0.00807

10

0.00000

0.00000

-0.02948

11

0.00000

0.00000

0.09591

12

0.00000

0.00000

-0.07873

13

0.00000

0.00000

-0.00908

14

0.00000

0.00000

0.02558

15

0.00000

0.00000

-0.01869

16

0.00000

0.00000

0.01148

17

0.00000

0.00000

0.02340

18

0.00000

0.00000

-0.03498

19

0.00000

0.00000

0.13484

20

0.00000

0.00000

0.07891

21

0.00000

0.00000

-0.07313

22

0.00000

0.00000

-0.10584

23

0.00000

0.00000

0.20499

24

0.00000

0.00000

-0.05178

25

0.00000

0.00000

0.03516

26

0.00000

0.00000

-0.25478

27

0.00000

0.00000

-0.24479

28

0.00000

0.00000

-0.10297

29

0.00000

0.00000

-0.05643

30

0.00000

0.00000

-0.20779

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Theoretical spectral database of polycyclic aromatic hydrocarbons