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

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-214.587775
Energy at 298.15K-214.586322
HF Energy-214.568506
Nuclear repulsion energy7.527647
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 B2PLYP/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 77 73 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 38.5 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 36.6 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 B2PLYP/6-31G*
B
0.22601

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.531
Mg2 0.000 0.000 0.844

Atom - Atom Distances (Å)
  Be1 Mg2
Be13.3743
Mg23.3743

picture of Beryllium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.039      
2 Mg -0.039      


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 -0.116 0.116
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.344 0.000 0.000
y 0.000 -19.344 0.000
z 0.000 0.000 -21.580
Traceless
 xyz
x 1.118 0.000 0.000
y 0.000 1.118 0.000
z 0.000 0.000 -2.235
Polar
3z2-r2-4.471
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 13.496 0.000 0.000
y 0.000 13.496 0.000
z 0.000 0.000 26.095


<r2> (average value of r2) Å2
<r2> 46.705
(<r2>)1/2 6.834