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)

-692.28444

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)

0.03906
b
(cm-1)

0.00854
c
(cm-1)

0.00701

Dipole Moments

mu_x
(Debye)

0.02298
mu_y
(Debye)

-0.00245
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

512.17600

IR Intesity
(km/mol)

0.02400

Eigenvectors

Diff mu X
(Debye)

-0.02400

Diff mu Y
(Debye)

-0.00200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.03893

-0.05679

0.00000

2

-0.00048

0.07929

0.00000

3

-0.06899

-0.01450

0.00000

4

-0.07518

0.06333

0.00000

5

0.03755

-0.03401

0.00000

6

0.05458

0.00990

0.00000

7

0.02151

-0.02064

0.00000

8

-0.07580

0.07382

0.00000

9

0.00930

-0.00825

0.00000

10

-0.00221

-0.01603

0.00000

11

0.00982

0.01428

0.00000

12

-0.00517

0.07852

0.00000

13

-0.04439

-0.01303

0.00000

14

-0.03830

0.00502

0.00000

15

0.04418

-0.05775

0.00000

16

0.07413

-0.06384

0.00000

17

0.04968

-0.03872

0.00000

18

0.05080

0.00498

0.00000

19

-0.05630

-0.12441

0.00000

20

0.02167

0.16134

0.00000

21

0.02507

0.04731

0.00000

22

-0.01894

-0.07835

0.00000

23

-0.08988

0.03152

0.00000

24

-0.05238

-0.00456

0.00000

25

-0.03989

0.00398

0.00000

26

-0.00203

0.07322

0.00000

27

0.04984

-0.06254

0.00000

28

0.07637

-0.05951

0.00000

29

0.00321

-0.04906

0.00000

30

0.05844

-0.00536

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons