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)

398.13500

IR Intesity
(km/mol)

0.08000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.04400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.03765

2

0.00000

0.00000

-0.08869

3

0.00000

0.00000

0.00097

4

0.00000

0.00000

0.02818

5

0.00000

0.00000

0.00259

6

0.00000

0.00000

-0.05558

7

0.00000

0.00000

0.03216

8

0.00000

0.00000

0.10043

9

0.00000

0.00000

0.08829

10

0.00000

0.00000

0.07182

11

0.00000

0.00000

-0.05221

12

0.00000

0.00000

-0.07853

13

0.00000

0.00000

-0.07011

14

0.00000

0.00000

0.00479

15

0.00000

0.00000

0.04859

16

0.00000

0.00000

-0.06678

17

0.00000

0.00000

0.03663

18

0.00000

0.00000

0.02824

19

0.00000

0.00000

-0.06834

20

0.00000

0.00000

-0.15353

21

0.00000

0.00000

0.20271

22

0.00000

0.00000

0.17266

23

0.00000

0.00000

0.21811

24

0.00000

0.00000

-0.19567

25

0.00000

0.00000

-0.00135

26

0.00000

0.00000

-0.17930

27

0.00000

0.00000

0.09475

28

0.00000

0.00000

-0.18748

29

0.00000

0.00000

0.09242

30

0.00000

0.00000

0.08676

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Theoretical spectral database of polycyclic aromatic hydrocarbons