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

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-1.827248
Energy at 298.15K-1.825757
HF Energy-1.827248
Nuclear repulsion energy0.579954
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/CEP-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 56 56 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 28.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28.1 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/CEP-31G
B
0.19345

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.735
Mg2 0.000 0.000 0.912

Atom - Atom Distances (Å)
  Be1 Mg2
Be13.6473
Mg23.6473

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/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be -0.028      
2 Mg 0.028      


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 0.112 0.112
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.053 0.000 0.000
y 0.000 -18.053 0.000
z 0.000 0.000 -19.333
Traceless
 xyz
x 0.640 0.000 0.000
y 0.000 0.640 0.000
z 0.000 0.000 -1.280
Polar
3z2-r2-2.560
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 15.212 0.000 0.000
y 0.000 15.212 0.000
z 0.000 0.000 25.734


<r2> (average value of r2) Å2
<r2> 28.170
(<r2>)1/2 5.308