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

using model chemistry: B1B95/TZVP

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 B1B95/TZVP
 hartrees
Energy at 0K-214.737165
Energy at 298.15K-214.735788
HF Energy-214.737165
Nuclear repulsion energy8.068051
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 B1B95/TZVP
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 119 114 1.73      

Unscaled Zero Point Vibrational Energy (zpe) 59.5 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 57.0 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 B1B95/TZVP
B
0.25963

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.361
Mg2 0.000 0.000 0.787

Atom - Atom Distances (Å)
  Be1 Mg2
Be13.1483
Mg23.1483

picture of Beryllium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be -0.114      
2 Mg 0.114      


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 0.847 0.847
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.508 0.000 0.000
y 0.000 -20.508 0.000
z 0.000 0.000 -24.604
Traceless
 xyz
x 2.048 0.000 0.000
y 0.000 2.048 0.000
z 0.000 0.000 -4.096
Polar
3z2-r2-8.192
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 8.970 0.000 0.000
y 0.000 8.970 0.000
z 0.000 0.000 27.538


<r2> (average value of r2) Å2
<r2> 43.397
(<r2>)1/2 6.588