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)

-692.28642

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)

772.88300

IR Intesity
(km/mol)

17.67100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.64700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.05660

2

0.00000

0.00000

0.02108

3

0.00000

0.00000

-0.04553

4

0.00000

0.00000

0.03188

5

0.00000

0.00000

0.07966

6

0.00000

0.00000

-0.04314

7

0.00000

0.00000

0.10413

8

0.00000

0.00000

-0.01942

9

0.00000

0.00000

-0.00400

10

0.00000

0.00000

-0.01451

11

0.00000

0.00000

-0.07380

12

0.00000

0.00000

0.03230

13

0.00000

0.00000

0.03155

14

0.00000

0.00000

-0.05645

15

0.00000

0.00000

-0.02985

16

0.00000

0.00000

0.03028

17

0.00000

0.00000

-0.07202

18

0.00000

0.00000

0.00078

19

0.00000

0.00000

0.28580

20

0.00000

0.00000

-0.10910

21

0.00000

0.00000

-0.22987

22

0.00000

0.00000

0.31622

23

0.00000

0.00000

-0.05920

24

0.00000

0.00000

0.02280

25

0.00000

0.00000

0.18727

26

0.00000

0.00000

0.00949

27

0.00000

0.00000

-0.11739

28

0.00000

0.00000

0.16786

29

0.00000

0.00000

0.21843

30

0.00000

0.00000

0.30392

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Theoretical spectral database of polycyclic aromatic hydrocarbons