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

using model chemistry: LSDA/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-206.769328
Energy at 298.15K-206.769122
HF Energy-206.769328
Nuclear repulsion energy6.292110
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/cc-pVDZ
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 214 211 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 106.9 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 105.7 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/cc-pVDZ
B
0.33879

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.422
Mg2 0.000 0.000 0.606

Atom - Atom Distances (Å)
  Li1 Mg2
Li13.0277
Mg23.0277

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.002      
2 Mg -0.002      


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 -0.772 0.772
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.373 0.000 0.000
y 0.000 -19.373 0.000
z 0.000 0.000 -19.563
Traceless
 xyz
x 0.095 0.000 0.000
y 0.000 0.095 0.000
z 0.000 0.000 -0.190
Polar
3z2-r2-0.381
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 22.668 0.000 0.000
y 0.000 22.668 0.000
z 0.000 0.000 52.018


<r2> (average value of r2) Å2
<r2> 34.140
(<r2>)1/2 5.843