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)

1030.17100

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.00300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.00457

2

0.00000

0.00000

-0.00754

3

0.00000

0.00000

-0.00211

4

0.00000

0.00000

0.00869

5

0.00000

0.00000

0.00149

6

0.00000

0.00000

0.00297

7

0.00000

0.00000

0.00070

8

0.00000

0.00000

-0.03828

9

0.00000

0.00000

-0.00691

10

0.00000

0.00000

0.00134

11

0.00000

0.00000

-0.01219

12

0.00000

0.00000

0.04345

13

0.00000

0.00000

0.00754

14

0.00000

0.00000

-0.00492

15

0.00000

0.00000

-0.04154

16

0.00000

0.00000

0.07755

17

0.00000

0.00000

-0.08866

18

0.00000

0.00000

0.06224

19

0.00000

0.00000

0.03937

20

0.00000

0.00000

0.03089

21

0.00000

0.00000

0.03828

22

0.00000

0.00000

-0.01112

23

0.00000

0.00000

0.20969

24

0.00000

0.00000

-0.04201

25

0.00000

0.00000

0.02868

26

0.00000

0.00000

-0.22918

27

0.00000

0.00000

0.23947

28

0.00000

0.00000

-0.43441

29

0.00000

0.00000

0.49162

30

0.00000

0.00000

-0.35239

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Theoretical spectral database of polycyclic aromatic hydrocarbons