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

using model chemistry: wB97X-D/SDD

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 wB97X-D/SDD
 hartrees
Energy at 0K-214.709935
Energy at 298.15K-214.708441
HF Energy-214.709935
Nuclear repulsion energy7.084838
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 wB97X-D/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 55 55 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 27.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 27.3 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 wB97X-D/SDD
B
0.20023

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.689
Mg2 0.000 0.000 0.896

Atom - Atom Distances (Å)
  Be1 Mg2
Be13.5850
Mg23.5850

picture of Beryllium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be -0.055      
2 Mg 0.055      


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 0.242 0.242
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.365 0.000 0.000
y 0.000 -20.365 0.000
z 0.000 0.000 -21.571
Traceless
 xyz
x 0.603 0.000 0.000
y 0.000 0.603 0.000
z 0.000 0.000 -1.207
Polar
3z2-r2-2.413
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 15.554 0.000 0.000
y 0.000 15.554 0.000
z 0.000 0.000 28.039


<r2> (average value of r2) Å2
<r2> 51.527
(<r2>)1/2 7.178