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)

-692.28642

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)

1541.34300

IR Intesity
(km/mol)

0.19400

Eigenvectors

Diff mu X
(Debye)

0.03300

Diff mu Y
(Debye)

-0.05900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.02222

-0.01446

0.00000

2

-0.01431

0.05308

0.00000

3

-0.01401

-0.01240

0.00000

4

0.00776

-0.07246

0.00000

5

-0.03039

0.07257

0.00000

6

0.04803

0.00529

0.00000

7

-0.02662

0.04587

0.00000

8

0.01689

0.05349

0.00000

9

-0.02629

-0.08899

0.00000

10

-0.01643

-0.06889

0.00000

11

0.00411

-0.02489

0.00000

12

-0.01902

0.00306

0.00000

13

0.04726

0.01023

0.00000

14

-0.04160

0.02775

0.00000

15

0.04767

-0.01982

0.00000

16

-0.02615

-0.04922

0.00000

17

-0.02513

0.03078

0.00000

18

0.03387

-0.01877

0.00000

19

0.00734

-0.07549

0.00000

20

-0.06759

-0.12647

0.00000

21

0.08105

0.28841

0.00000

22

0.07124

0.23491

0.00000

23

-0.04923

-0.16249

0.00000

24

-0.05385

0.12525

0.00000

25

0.13804

0.08021

0.00000

26

0.05983

-0.08613

0.00000

27

-0.11930

0.17513

0.00000

28

0.05837

0.20626

0.00000

29

0.07305

0.05749

0.00000

30

-0.05461

0.08993

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons