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)

144.14300

IR Intesity
(km/mol)

0.51000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.11000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.07293

2

0.00000

0.00000

-0.06376

3

0.00000

0.00000

-0.00540

4

0.00000

0.00000

0.00458

5

0.00000

0.00000

-0.08017

6

0.00000

0.00000

-0.08821

7

0.00000

0.00000

0.03967

8

0.00000

0.00000

0.08424

9

0.00000

0.00000

-0.01141

10

0.00000

0.00000

-0.04358

11

0.00000

0.00000

0.01526

12

0.00000

0.00000

0.07862

13

0.00000

0.00000

0.08150

14

0.00000

0.00000

0.06024

15

0.00000

0.00000

0.08967

16

0.00000

0.00000

0.03149

17

0.00000

0.00000

-0.07709

18

0.00000

0.00000

-0.06495

19

0.00000

0.00000

-0.09841

20

0.00000

0.00000

-0.06634

21

0.00000

0.00000

-0.00370

22

0.00000

0.00000

-0.06190

23

0.00000

0.00000

0.12682

24

0.00000

0.00000

0.16620

25

0.00000

0.00000

0.12498

26

0.00000

0.00000

0.11240

27

0.00000

0.00000

0.16519

28

0.00000

0.00000

0.06192

29

0.00000

0.00000

-0.14905

30

0.00000

0.00000

-0.11361

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Theoretical spectral database of polycyclic aromatic hydrocarbons