Benzo[a]coronene (C28H14)

General Molecule Info

Charge: 1

Inchi:1S/C28H14/c1-2-4-20-19(3-1)21-13-11-17-9-7-15-5-6-16-8-10-18-12-14-22(20)28-26(18)24(16)23(15)25(17)27(21)28/h1-14H/q+1

Electronic States

Energy
(eV)

-1074.14485

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.01061
b
(cm-1)

0.00579
c
(cm-1)

0.00375

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.03021

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

437.17300

IR Intesity
(km/mol)

0.51300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.11000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.05077

-0.02786

2

0.00000

0.05077

-0.02786

3

0.00000

-0.01037

-0.03568

4

0.00000

0.02101

-0.02271

5

0.00000

-0.02101

-0.02271

6

0.00000

0.01037

-0.03568

7

0.00000

0.00828

-0.01115

8

0.00000

0.05895

-0.00954

9

0.00000

-0.05895

-0.00954

10

0.00000

-0.00828

-0.01115

11

0.00000

0.00019

0.01663

12

0.00000

0.00699

0.01424

13

0.00000

-0.00699

0.01424

14

0.00000

-0.00019

0.01663

15

0.00000

-0.07656

-0.01124

16

0.00000

0.07656

-0.01124

17

0.00000

-0.03684

0.01749

18

0.00000

0.10398

-0.01069

19

0.00000

-0.10398

-0.01069

20

0.00000

0.03684

0.01749

21

0.00000

0.00713

-0.00049

22

0.00000

0.08582

-0.00869

23

0.00000

-0.08582

-0.00869

24

0.00000

-0.00713

-0.00049

25

0.00000

0.00818

0.03358

26

0.00000

-0.00818

0.03358

27

0.00000

0.00010

0.04555

28

0.00000

-0.00010

0.04555

29

0.00000

-0.03775

0.06461

30

0.00000

0.10487

-0.00939

31

0.00000

-0.10487

-0.00939

32

0.00000

0.03775

0.06461

33

0.00000

0.02877

0.01368

34

0.00000

0.07802

-0.01430

35

0.00000

-0.07802

-0.01430

36

0.00000

-0.02877

0.01368

37

0.00000

-0.00836

0.04102

38

0.00000

-0.02763

-0.00717

39

0.00000

0.02763

-0.00717

40

0.00000

0.00836

0.04102

41

0.00000

0.00740

0.03711

42

0.00000

-0.00740

0.03711

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Theoretical spectral database of polycyclic aromatic hydrocarbons