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All results from a given calculation for KO (Potassium monoxide)

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-674.814965
Energy at 298.15K 
HF Energy-674.814965
Nuclear repulsion energy35.905173
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 HSEh1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
B
0.29622

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.664
O2 0.000 0.000 -1.576

Atom - Atom Distances (Å)
  K1 O2
K12.2402
O22.2402

picture of Potassium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.844      
2 O -0.844      


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 9.251 9.251
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.777 0.000 0.000
y 0.000 -17.777 0.000
z 0.000 0.000 -24.179
Traceless
 xyz
x 3.201 0.000 0.000
y 0.000 3.201 0.000
z 0.000 0.000 -6.402
Polar
3z2-r2-12.804
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 2.578 0.000 0.000
y 0.000 2.578 0.000
z 0.000 0.000 2.820


<r2> (average value of r2) Å2
<r2> 40.689
(<r2>)1/2 6.379