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)

545.38800

IR Intesity
(km/mol)

10.79200

Eigenvectors

Diff mu X
(Debye)

-0.10500

Diff mu Y
(Debye)

-0.49400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00424

0.00635

0.00000

2

-0.02945

0.07087

0.00000

3

-0.03497

0.06651

0.00000

4

-0.02696

0.07168

0.00000

5

0.02766

-0.00406

0.00000

6

0.02226

-0.00071

0.00000

7

-0.02601

0.05485

0.00000

8

0.07388

-0.01309

0.00000

9

0.02962

-0.01812

0.00000

10

-0.01455

-0.02724

0.00000

11

0.06948

-0.03254

0.00000

12

0.11709

-0.01368

0.00000

13

-0.01909

-0.03601

0.00000

14

-0.02417

-0.04174

0.00000

15

-0.06119

0.03848

0.00000

16

-0.09220

0.02456

0.00000

17

-0.01366

-0.06800

0.00000

18

-0.00097

-0.06638

0.00000

19

-0.00686

-0.03386

0.00000

20

-0.01536

0.12156

0.00000

21

0.03365

-0.00069

0.00000

22

-0.02128

-0.05458

0.00000

23

0.04513

-0.10881

0.00000

24

-0.04308

-0.01241

0.00000

25

-0.01685

-0.04114

0.00000

26

0.10649

-0.00067

0.00000

27

-0.02479

-0.00837

0.00000

28

-0.07703

0.06906

0.00000

29

0.05210

-0.05355

0.00000

30

-0.04381

-0.01593

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons