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All results from a given calculation for BeMg (Beryllium Magnesium)

using model chemistry: HSEh1PBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HSEh1PBE/6-31G*
 hartrees
Energy at 0K-214.604064
Energy at 298.15K-214.602769
HF Energy-214.604064
Nuclear repulsion energy8.330006
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 HSEh1PBE/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 171 163 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 85.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 81.4 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 HSEh1PBE/6-31G*
B
0.27676

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.287
Mg2 0.000 0.000 0.762

Atom - Atom Distances (Å)
  Be1 Mg2
Be13.0493
Mg23.0493

picture of Beryllium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.031      
2 Mg -0.031      


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 0.094 0.094
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.985 0.000 0.000
y 0.000 -18.985 0.000
z 0.000 0.000 -22.858
Traceless
 xyz
x 1.937 0.000 0.000
y 0.000 1.937 0.000
z 0.000 0.000 -3.874
Polar
3z2-r2-7.747
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 13.288 0.000 0.000
y 0.000 13.288 0.000
z 0.000 0.000 28.263


<r2> (average value of r2) Å2
<r2> 40.558
(<r2>)1/2 6.369