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All results from a given calculation for KCl (Potassium Chloride)

using model chemistry: B3PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-1060.066501
Energy at 298.15K-1060.067141
Nuclear repulsion energy62.377562
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 B3PW91/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 265 255 52.95      

Unscaled Zero Point Vibrational Energy (zpe) 132.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 127.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31+G**
B
0.12183

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.294
Cl2 0.000 0.000 -1.446

Atom - Atom Distances (Å)
  K1 Cl2
K12.7402
Cl22.7402

picture of Potassium Chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.831      
2 Cl -0.831      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 11.206 11.206
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.468 0.000 0.000
y 0.000 -25.468 0.000
z 0.000 0.000 -26.011
Traceless
 xyz
x 0.271 0.000 0.000
y 0.000 0.271 0.000
z 0.000 0.000 -0.543
Polar
3z2-r2-1.086
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.222 0.000 0.000
y 0.000 3.222 0.000
z 0.000 0.000 5.863


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000