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All results from a given calculation for ClOO (chloroperoxy radical)

using model chemistry: HF/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-608.987363
Energy at 298.15K 
HF Energy-608.987363
Nuclear repulsion energy68.506018
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31G
Rotational Constants (cm-1) from geometry optimized at HF/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is Cs

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.300      
2 O -0.326      
3 O 0.026      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.218 -0.928 0.000 0.953
CHELPG -0.248 -0.745 0.000 0.785
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.759 0.539 0.000
y 0.539 -23.026 0.000
z 0.000 0.000 -22.608
Traceless
 xyz
x -0.942 0.539 0.000
y 0.539 0.158 0.000
z 0.000 0.000 0.785
Polar
3z2-r21.569
x2-y2-0.733
xy0.539
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 55.050
(<r2>)1/2 7.420