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

using model chemistry: ROHF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-200.146750
Energy at 298.15K-200.146955
HF Energy-200.146750
Nuclear repulsion energy3.657267
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/6-311G*
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 1580 1352 423.83      

Unscaled Zero Point Vibrational Energy (zpe) 790.0 cm-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 675.9 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/6-311G*
B
5.78143

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.134
H2 0.000 0.000 -1.603

Atom - Atom Distances (Å)
  Mg1 H2
Mg11.7363
H21.7363

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 ROHF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.248      
2 H -0.248      


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 1.504 1.504
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.371 0.000 0.000
y 0.000 -11.371 0.000
z 0.000 0.000 -20.823
Traceless
 xyz
x 4.726 0.000 0.000
y 0.000 4.726 0.000
z 0.000 0.000 -9.452
Polar
3z2-r2-18.905
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> 11.852
(<r2>)1/2 3.443