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

using model chemistry: LSDA/6-31+G**

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 LSDA/6-31+G**
 hartrees
Energy at 0K-213.880391
Energy at 298.15K-213.879171
HF Energy-213.880391
Nuclear repulsion energy8.812842
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 LSDA/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 221 217 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 110.3 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 108.6 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 LSDA/6-31+G**
B
0.30978

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.162
Mg2 0.000 0.000 0.721

Atom - Atom Distances (Å)
  Be1 Mg2
Be12.8822
Mg22.8822

picture of Beryllium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be -0.022      
2 Mg 0.022      


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 0.687 0.687
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.044 0.000 0.000
y 0.000 -19.044 0.000
z 0.000 0.000 -23.914
Traceless
 xyz
x 2.435 0.000 0.000
y 0.000 2.435 0.000
z 0.000 0.000 -4.870
Polar
3z2-r2-9.740
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 13.374 0.000 0.000
y 0.000 13.374 0.000
z 0.000 0.000 29.371


<r2> (average value of r2) Å2
<r2> 37.830
(<r2>)1/2 6.151