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

using model chemistry: TPSSh/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 TPSSh/6-31+G**
 hartrees
Energy at 0K-200.622914
Energy at 298.15K-200.623115
HF Energy-200.622914
Nuclear repulsion energy3.618248
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 TPSSh/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 1455 1401 222.83      

Unscaled Zero Point Vibrational Energy (zpe) 727.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 700.4 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 TPSSh/6-31+G**
B
5.65873

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

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
Mg11.7540
H21.7540

picture of magnesium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.155      
2 H -0.155      


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 1.150 1.150
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.785 0.000 0.000
y 0.000 8.785 0.000
z 0.000 0.000 7.117


<r2> (average value of r2) Å2
<r2> 11.625
(<r2>)1/2 3.409