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

using model chemistry: B2PLYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-213.383075
Energy at 298.15K-213.381554
HF Energy-213.365612
Nuclear repulsion energy7.047329
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/3-21G*
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 41 41 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 20.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20.2 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 B2PLYP/3-21G*
B
0.19809

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.703
Mg2 0.000 0.000 0.901

Atom - Atom Distances (Å)
  Be1 Mg2
Be13.6043
Mg23.6043

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be -0.013      
2 Mg 0.013      


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 0.058 0.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.191 0.000 0.000
y 0.000 -20.191 0.000
z 0.000 0.000 -21.560
Traceless
 xyz
x 0.685 0.000 0.000
y 0.000 0.685 0.000
z 0.000 0.000 -1.370
Polar
3z2-r2-2.739
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 14.222 0.000 0.000
y 0.000 14.222 0.000
z 0.000 0.000 25.297


<r2> (average value of r2) Å2
<r2> 51.868
(<r2>)1/2 7.202