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All results from a given calculation for MgF (Magnesium monofluoride)

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-299.061383
Energy at 298.15K-299.061536
Nuclear repulsion energy32.329676
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 HF/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 737 665 62.13      

Unscaled Zero Point Vibrational Energy (zpe) 368.4 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 332.6 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 HF/6-31G
B
0.50885

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.758
F2 0.000 0.000 -1.010

Atom - Atom Distances (Å)
  Mg1 F2
Mg11.7678
F21.7678

picture of Magnesium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.747 0.524    
2 F -0.747 -0.524    


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 3.560 3.560
CHELPG 0.000 0.000 4.450 4.450
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.502 0.000 0.000
y 0.000 -13.502 0.000
z 0.000 0.000 -21.519
Traceless
 xyz
x 4.008 0.000 0.000
y 0.000 4.008 0.000
z 0.000 0.000 -8.017
Polar
3z2-r2-16.033
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 6.579 0.000 0.000
y 0.000 6.579 0.000
z 0.000 0.000 3.468


<r2> (average value of r2) Å2
<r2> 26.174
(<r2>)1/2 5.116