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

using model chemistry: LSDA/6-31G*

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 LSDA/6-31G*
 hartrees
Energy at 0K-206.758248
Energy at 298.15K-206.758036
HF Energy-206.758248
Nuclear repulsion energy6.265470
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 LSDA/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 212 208 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 106.2 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 104.2 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 LSDA/6-31G*
B
0.33593

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.432
Mg2 0.000 0.000 0.608

Atom - Atom Distances (Å)
  Li1 Mg2
Li13.0405
Mg23.0405

picture of Lithium magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.117      
2 Mg -0.117      


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 -0.843 0.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.070 0.000 0.000
y 0.000 -19.070 0.000
z 0.000 0.000 -19.228
Traceless
 xyz
x 0.079 0.000 0.000
y 0.000 0.079 0.000
z 0.000 0.000 -0.158
Polar
3z2-r2-0.315
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 21.525 0.000 0.000
y 0.000 21.525 0.000
z 0.000 0.000 49.926


<r2> (average value of r2) Å2
<r2> 34.131
(<r2>)1/2 5.842