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

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-214.728047
Energy at 298.15K-214.726729
HF Energy-214.728047
Nuclear repulsion energy8.300301
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 BLYP/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 155 155 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 77.7 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 77.2 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 BLYP/6-31+G**
B
0.27479

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.295
Mg2 0.000 0.000 0.765

Atom - Atom Distances (Å)
  Be1 Mg2
Be13.0602
Mg23.0602

picture of Beryllium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be -0.052      
2 Mg 0.052      


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 0.647 0.647
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.340 0.000 0.000
y 0.000 -19.340 0.000
z 0.000 0.000 -23.949
Traceless
 xyz
x 2.305 0.000 0.000
y 0.000 2.305 0.000
z 0.000 0.000 -4.609
Polar
3z2-r2-9.218
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 13.868 0.000 0.000
y 0.000 13.868 0.000
z 0.000 0.000 29.540


<r2> (average value of r2) Å2
<r2> 41.133
(<r2>)1/2 6.414