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)

1402.39100

IR Intesity
(km/mol)

5.26100

Eigenvectors

Diff mu X
(Debye)

0.04500

Diff mu Y
(Debye)

-0.35000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01432

0.00084

0.00000

2

-0.02176

0.01155

0.00000

3

-0.02918

0.05263

0.00000

4

0.06434

-0.00631

0.00000

5

-0.09657

-0.01230

0.00000

6

0.07110

-0.05795

0.00000

7

-0.03546

-0.06270

0.00000

8

-0.01760

-0.02030

0.00000

9

0.01814

0.06995

0.00000

10

0.02508

0.08860

0.00000

11

0.06562

0.06085

0.00000

12

-0.03111

0.01111

0.00000

13

0.06061

-0.06489

0.00000

14

-0.07432

-0.02562

0.00000

15

0.02430

-0.03633

0.00000

16

-0.00102

0.04415

0.00000

17

-0.03809

0.00115

0.00000

18

0.02511

-0.03652

0.00000

19

-0.03006

-0.15309

0.00000

20

-0.03681

-0.05721

0.00000

21

0.01213

0.05209

0.00000

22

-0.01703

-0.06198

0.00000

23

-0.04755

-0.11752

0.00000

24

-0.05668

0.05724

0.00000

25

-0.00252

-0.00754

0.00000

26

-0.10201

0.08922

0.00000

27

-0.02327

0.01375

0.00000

28

-0.01700

-0.00079

0.00000

29

0.00897

0.01113

0.00000

30

0.03176

-0.03885

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons