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)

532.69000

IR Intesity
(km/mol)

0.87700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.14400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.00347

2

0.00000

0.00000

0.01246

3

0.00000

0.00000

-0.07500

4

0.00000

0.00000

-0.12131

5

0.00000

0.00000

0.00669

6

0.00000

0.00000

0.06321

7

0.00000

0.00000

0.13860

8

0.00000

0.00000

0.05744

9

0.00000

0.00000

-0.03126

10

0.00000

0.00000

-0.00278

11

0.00000

0.00000

0.00490

12

0.00000

0.00000

-0.04224

13

0.00000

0.00000

0.03784

14

0.00000

0.00000

-0.02147

15

0.00000

0.00000

0.02239

16

0.00000

0.00000

-0.04746

17

0.00000

0.00000

0.07406

18

0.00000

0.00000

-0.05402

19

0.00000

0.00000

0.16219

20

0.00000

0.00000

0.10049

21

0.00000

0.00000

-0.10354

22

0.00000

0.00000

-0.09338

23

0.00000

0.00000

0.24652

24

0.00000

0.00000

0.04103

25

0.00000

0.00000

-0.09326

26

0.00000

0.00000

-0.00975

27

0.00000

0.00000

-0.15904

28

0.00000

0.00000

-0.23493

29

0.00000

0.00000

0.08907

30

0.00000

0.00000

-0.16660

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Theoretical spectral database of polycyclic aromatic hydrocarbons