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

using model chemistry: ROHF/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 ROHF/6-31+G**
 hartrees
Energy at 0K-299.093395
Energy at 298.15K-299.093544
Nuclear repulsion energy32.465335
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 ROHF/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 728 623 100.29      

Unscaled Zero Point Vibrational Energy (zpe) 364.0 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 311.5 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 ROHF/6-31+G**
B
0.51313

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.754
F2 0.000 0.000 -1.006

Atom - Atom Distances (Å)
  Mg1 F2
Mg11.7604
F21.7604

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 ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.700      
2 F -0.700      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.745 0.000 0.000
y 0.000 -13.745 0.000
z 0.000 0.000 -21.201
Traceless
 xyz
x 3.728 0.000 0.000
y 0.000 3.728 0.000
z 0.000 0.000 -7.456
Polar
3z2-r2-14.912
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 26.092
(<r2>)1/2 5.108