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)

1479.17100

IR Intesity
(km/mol)

32.57600

Eigenvectors

Diff mu X
(Debye)

0.87700

Diff mu Y
(Debye)

-0.03300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.01279

-0.05324

0.00000

2

0.00433

0.03172

0.00000

3

0.01663

0.07704

0.00000

4

-0.00739

-0.04175

0.00000

5

-0.05139

-0.02426

0.00000

6

0.02191

0.04779

0.00000

7

-0.00867

-0.04865

0.00000

8

0.00229

-0.04789

0.00000

9

0.05242

0.00895

0.00000

10

0.01260

-0.06573

0.00000

11

-0.00789

0.03276

0.00000

12

-0.00149

0.04003

0.00000

13

-0.04243

0.07228

0.00000

14

-0.05770

-0.02469

0.00000

15

-0.00563

0.01118

0.00000

16

-0.00643

0.01519

0.00000

17

0.04123

0.00708

0.00000

18

-0.00122

-0.03126

0.00000

19

0.03035

0.13629

0.00000

20

-0.03735

-0.10037

0.00000

21

0.02761

-0.09778

0.00000

22

0.09950

0.21425

0.00000

23

0.04163

0.06241

0.00000

24

0.26546

-0.24440

0.00000

25

0.36264

0.07788

0.00000

26

0.02629

0.01798

0.00000

27

0.08520

-0.09385

0.00000

28

-0.03771

-0.07290

0.00000

29

-0.16466

-0.03678

0.00000

30

-0.08427

0.05921

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons