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

using model chemistry: PBEPBE/6-31G*

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 PBEPBE/6-31G*
 hartrees
Energy at 0K-1059.731334
Energy at 298.15K-1059.731980
Nuclear repulsion energy62.687325
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 PBEPBE/6-31G*
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 272 268 40.57      

Unscaled Zero Point Vibrational Energy (zpe) 135.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 133.8 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 PBEPBE/6-31G*
B
0.12304

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.288
Cl2 0.000 0.000 -1.439

Atom - Atom Distances (Å)
  K1 Cl2
K12.7266
Cl22.7266

picture of Potassium Chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.722      
2 Cl -0.722      


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 10.213 10.213
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.398 0.000 0.000
y 0.000 -25.398 0.000
z 0.000 0.000 -25.361
Traceless
 xyz
x -0.018 0.000 0.000
y 0.000 -0.018 0.000
z 0.000 0.000 0.037
Polar
3z2-r20.074
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 3.594 0.000 0.000
y 0.000 3.594 0.000
z 0.000 0.000 8.022


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