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

using model chemistry: B3PW91/6-31G

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 B3PW91/6-31G
 hartrees
Energy at 0K-362.264446
Energy at 298.15K-362.264759
HF Energy-362.264446
Nuclear repulsion energy20.231257
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 B3PW91/6-31G
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 104 99 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 51.9 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 49.7 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 B3PW91/6-31G
B
0.12047

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.801
Mg2 0.000 0.000 1.651

Atom - Atom Distances (Å)
  Na1 Mg2
Na13.4526
Mg23.4526

picture of Sodium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.109      
2 Mg -0.109      


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 -1.045 1.045
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.410 0.000 0.000
y 0.000 -23.410 0.000
z 0.000 0.000 -23.793
Traceless
 xyz
x 0.191 0.000 0.000
y 0.000 0.191 0.000
z 0.000 0.000 -0.383
Polar
3z2-r2-0.766
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 26.139 0.000 0.000
y 0.000 26.139 0.000
z 0.000 0.000 58.145


<r2> (average value of r2) Å2
<r2> 83.116
(<r2>)1/2 9.117