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All results from a given calculation for MgH (magnesium monohydride)

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-200.131727
Energy at 298.15K-200.131930
HF Energy-200.131727
Nuclear repulsion energy3.621103
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/SDD
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 1512 1361 220.67      

Unscaled Zero Point Vibrational Energy (zpe) 756.0 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 680.7 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 HF/SDD
B
5.66766

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.135
H2 0.000 0.000 -1.619

Atom - Atom Distances (Å)
  Mg1 H2
Mg11.7536
H21.7536

picture of magnesium monohydride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.260      
2 H -0.260      


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 1.391 1.391
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.542 0.000 0.000
y 0.000 -11.542 0.000
z 0.000 0.000 -20.383
Traceless
 xyz
x 4.421 0.000 0.000
y 0.000 4.421 0.000
z 0.000 0.000 -8.842
Polar
3z2-r2-17.684
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 7.353 0.000 0.000
y 0.000 7.353 0.000
z 0.000 0.000 5.606


<r2> (average value of r2) Å2
<r2> 11.888
(<r2>)1/2 3.448