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)

436.11400

IR Intesity
(km/mol)

3.79900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.30000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.04746

2

0.00000

0.00000

-0.00181

3

0.00000

0.00000

0.06364

4

0.00000

0.00000

0.03395

5

0.00000

0.00000

-0.03011

6

0.00000

0.00000

-0.00038

7

0.00000

0.00000

0.06410

8

0.00000

0.00000

-0.06063

9

0.00000

0.00000

0.02249

10

0.00000

0.00000

0.02242

11

0.00000

0.00000

0.08386

12

0.00000

0.00000

0.04835

13

0.00000

0.00000

0.00363

14

0.00000

0.00000

-0.02093

15

0.00000

0.00000

-0.11435

16

0.00000

0.00000

0.07110

17

0.00000

0.00000

0.04557

18

0.00000

0.00000

-0.11681

19

0.00000

0.00000

-0.07252

20

0.00000

0.00000

-0.03423

21

0.00000

0.00000

0.06235

22

0.00000

0.00000

0.05013

23

0.00000

0.00000

-0.19944

24

0.00000

0.00000

0.01461

25

0.00000

0.00000

-0.04074

26

0.00000

0.00000

-0.01199

27

0.00000

0.00000

-0.32234

28

0.00000

0.00000

0.06844

29

0.00000

0.00000

0.01566

30

0.00000

0.00000

-0.32321

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Theoretical spectral database of polycyclic aromatic hydrocarbons