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All results from a given calculation for LiK (Lithium Potassium)

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-607.500119
Energy at 298.15K-607.500650
HF Energy-607.500119
Nuclear repulsion energy8.754050
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 B97D3/6-311+G(3df,2p)
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 176 174 2.29      

Unscaled Zero Point Vibrational Energy (zpe) 88.0 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 86.9 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 B97D3/6-311+G(3df,2p)
B
0.23882

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.976
K2 0.000 0.000 0.470

Atom - Atom Distances (Å)
  Li1 K2
Li13.4456
K23.4456

picture of Lithium Potassium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li -0.407      
2 K 0.407      


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 2.731 2.731
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.534 0.000 0.000
y 0.000 -28.534 0.000
z 0.000 0.000 -22.433
Traceless
 xyz
x -3.051 0.000 0.000
y 0.000 -3.051 0.000
z 0.000 0.000 6.101
Polar
3z2-r212.202
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 39.959 0.000 0.000
y 0.000 39.959 0.000
z 0.000 0.000 74.119


<r2> (average value of r2) Å2
<r2> 47.311
(<r2>)1/2 6.878