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All results from a given calculation for NaMg (Sodium Magnesium)

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-0.965229
Energy at 298.15K-0.965349
HF Energy-0.965229
Nuclear repulsion energy0.134519
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 HF/CEP-121G*
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 2 2 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1.1 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 1.0 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 HF/CEP-121G*
B
0.02320

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -4.105
Mg2 0.000 0.000 3.763

Atom - Atom Distances (Å)
  Na1 Mg2
Na17.8677
Mg27.8677

picture of Sodium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.001      
2 Mg -0.001      


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 0.002 0.002
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.479 0.000 0.000
y 0.000 -20.479 0.000
z 0.000 0.000 -20.509
Traceless
 xyz
x 0.015 0.000 0.000
y 0.000 0.015 0.000
z 0.000 0.000 -0.030
Polar
3z2-r2-0.060
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 38.787 0.000 0.000
y 0.000 38.787 0.000
z 0.000 0.000 43.189


<r2> (average value of r2) Å2
<r2> 57.965
(<r2>)1/2 7.613