Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: -1

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/q-1

Electronic States

Energy
(eV)

-692.28444

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)

0.03906
b
(cm-1)

0.00854
c
(cm-1)

0.00701

Dipole Moments

mu_x
(Debye)

0.02298
mu_y
(Debye)

-0.00245
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

149.54600

IR Intesity
(km/mol)

0.43000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.10100

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.07149

2

0.00000

0.00000

0.06743

3

0.00000

0.00000

0.00610

4

0.00000

0.00000

0.00063

5

0.00000

0.00000

0.07920

6

0.00000

0.00000

0.08543

7

0.00000

0.00000

-0.04197

8

0.00000

0.00000

-0.08259

9

0.00000

0.00000

0.01454

10

0.00000

0.00000

0.03925

11

0.00000

0.00000

-0.01648

12

0.00000

0.00000

-0.07852

13

0.00000

0.00000

-0.07831

14

0.00000

0.00000

-0.06194

15

0.00000

0.00000

-0.09166

16

0.00000

0.00000

-0.03269

17

0.00000

0.00000

0.07789

18

0.00000

0.00000

0.06626

19

0.00000

0.00000

0.09044

20

0.00000

0.00000

0.06840

21

0.00000

0.00000

0.00706

22

0.00000

0.00000

0.05161

23

0.00000

0.00000

-0.13242

24

0.00000

0.00000

-0.16056

25

0.00000

0.00000

-0.12902

26

0.00000

0.00000

-0.12065

27

0.00000

0.00000

-0.16820

28

0.00000

0.00000

-0.06357

29

0.00000

0.00000

0.15181

30

0.00000

0.00000

0.11859

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Theoretical spectral database of polycyclic aromatic hydrocarbons