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)

-692.03603

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)

0.03932
b
(cm-1)

0.00852
c
(cm-1)

0.00700

Dipole Moments

mu_x
(Debye)

0.12919
mu_y
(Debye)

-0.56125
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

405.30400

IR Intesity
(km/mol)

1.53300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.19000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.06880

2

0.00000

0.00000

-0.12128

3

0.00000

0.00000

0.03841

4

0.00000

0.00000

0.05848

5

0.00000

0.00000

0.02398

6

0.00000

0.00000

-0.01827

7

0.00000

0.00000

0.03472

8

0.00000

0.00000

0.08878

9

0.00000

0.00000

0.07704

10

0.00000

0.00000

0.07413

11

0.00000

0.00000

-0.04305

12

0.00000

0.00000

-0.07504

13

0.00000

0.00000

-0.05605

14

0.00000

0.00000

-0.01252

15

0.00000

0.00000

0.02221

16

0.00000

0.00000

-0.05292

17

0.00000

0.00000

0.03260

18

0.00000

0.00000

0.02149

19

0.00000

0.00000

-0.19237

20

0.00000

0.00000

-0.27357

21

0.00000

0.00000

0.14836

22

0.00000

0.00000

0.15481

23

0.00000

0.00000

0.14736

24

0.00000

0.00000

-0.14454

25

0.00000

0.00000

-0.03620

26

0.00000

0.00000

-0.17214

27

0.00000

0.00000

0.05497

28

0.00000

0.00000

-0.12383

29

0.00000

0.00000

0.08671

30

0.00000

0.00000

0.06575

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Theoretical spectral database of polycyclic aromatic hydrocarbons