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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-1060.116551
Energy at 298.15K-1060.117160
Nuclear repulsion energy60.266911
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 BLYP/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 242 241 23.82      

Unscaled Zero Point Vibrational Energy (zpe) 121.1 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 120.2 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 BLYP/6-31G
B
0.11372

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.339
Cl2 0.000 0.000 -1.497

Atom - Atom Distances (Å)
  K1 Cl2
K12.8361
Cl22.8361

picture of Potassium Chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.734      
2 Cl -0.734      


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 11.232 11.232
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.164 0.000 0.000
y 0.000 -26.164 0.000
z 0.000 0.000 -25.917
Traceless
 xyz
x -0.124 0.000 0.000
y 0.000 -0.124 0.000
z 0.000 0.000 0.248
Polar
3z2-r20.495
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 3.918 0.000 0.000
y 0.000 3.918 0.000
z 0.000 0.000 10.221


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