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All results from a given calculation for MgF2 (Magnesium fluoride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-398.285024
Energy at 298.15K-398.285333
HF Energy-398.285024
Nuclear repulsion energy77.370458
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/6-31+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 Σg 552 544 0.00      
2 Σu 870 857 136.41      
3 Πu 148 145 127.12      
3 Πu 148 145 127.12      

Unscaled Zero Point Vibrational Energy (zpe) 858.9 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 846.0 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/6-31+G**
B
0.14415

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.000
F2 0.000 0.000 1.754
F3 0.000 0.000 -1.754

Atom - Atom Distances (Å)
  Mg1 F2 F3
Mg11.75431.7543
F21.75433.5087
F31.75433.5087

picture of Magnesium fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Mg1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 1.098      
2 F -0.549      
3 F -0.549      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.276 0.000 0.000
y 0.000 -16.276 0.000
z 0.000 0.000 -34.125
Traceless
 xyz
x 8.924 0.000 0.000
y 0.000 8.924 0.000
z 0.000 0.000 -17.849
Polar
3z2-r2-35.697
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 2.268 0.000 0.000
y 0.000 2.268 0.000
z 0.000 0.000 3.304


<r2> (average value of r2) Å2
<r2> 69.280
(<r2>)1/2 8.323