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)

-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)

1031.14300

IR Intesity
(km/mol)

1.38600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.18100

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.00077

2

0.00000

0.00000

0.01593

3

0.00000

0.00000

0.00231

4

0.00000

0.00000

-0.02060

5

0.00000

0.00000

0.00857

6

0.00000

0.00000

0.00066

7

0.00000

0.00000

-0.01219

8

0.00000

0.00000

0.05374

9

0.00000

0.00000

-0.02907

10

0.00000

0.00000

-0.02735

11

0.00000

0.00000

-0.00422

12

0.00000

0.00000

-0.03869

13

0.00000

0.00000

0.01955

14

0.00000

0.00000

0.02082

15

0.00000

0.00000

0.07148

16

0.00000

0.00000

-0.07360

17

0.00000

0.00000

-0.04611

18

0.00000

0.00000

0.07337

19

0.00000

0.00000

-0.02259

20

0.00000

0.00000

-0.06803

21

0.00000

0.00000

0.14182

22

0.00000

0.00000

0.14026

23

0.00000

0.00000

-0.25097

24

0.00000

0.00000

-0.09728

25

0.00000

0.00000

-0.11825

26

0.00000

0.00000

0.17189

27

0.00000

0.00000

-0.32920

28

0.00000

0.00000

0.37421

29

0.00000

0.00000

0.31459

30

0.00000

0.00000

-0.42112

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Theoretical spectral database of polycyclic aromatic hydrocarbons