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All results from a given calculation for LiMg (Lithium magnesium)

using model chemistry: SVWN/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 SVWN/6-31+G**
 hartrees
Energy at 0K-206.758725
Energy at 298.15K-206.758515
HF Energy-206.758725
Nuclear repulsion energy6.270631
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 SVWN/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 213 209 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 106.2 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 104.6 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 SVWN/6-31+G**
B
0.33648

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.430
Mg2 0.000 0.000 0.608

Atom - Atom Distances (Å)
  Li1 Mg2
Li13.0380
Mg23.0380

picture of Lithium magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.127      
2 Mg -0.127      


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 -0.831 0.831
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.244 0.000 0.000
y 0.000 -19.244 0.000
z 0.000 0.000 -19.500
Traceless
 xyz
x 0.128 0.000 0.000
y 0.000 0.128 0.000
z 0.000 0.000 -0.257
Polar
3z2-r2-0.514
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 22.186 0.000 0.000
y 0.000 22.186 0.000
z 0.000 0.000 52.083


<r2> (average value of r2) Å2
<r2> 34.224
(<r2>)1/2 5.850