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

using model chemistry: SVWN/6-311G*

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 SVWN/6-311G*
 hartrees
Energy at 0K-361.025529
Energy at 298.15K-361.025880
HF Energy-361.025529
Nuclear repulsion energy21.358282
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 SVWN/6-311G*
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 126 124 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 62.8 cm-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 62.2 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 SVWN/6-311G*
B
0.13427

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.706
Mg2 0.000 0.000 1.564

Atom - Atom Distances (Å)
  Na1 Mg2
Na13.2705
Mg23.2705

picture of Sodium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.050      
2 Mg -0.050      


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 -0.931 0.931
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.560 0.000 0.000
y 0.000 -22.560 0.000
z 0.000 0.000 -23.855
Traceless
 xyz
x 0.647 0.000 0.000
y 0.000 0.647 0.000
z 0.000 0.000 -1.295
Polar
3z2-r2-2.589
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 22.463 0.000 0.000
y 0.000 22.463 0.000
z 0.000 0.000 50.274


<r2> (average value of r2) Å2
<r2> 75.746
(<r2>)1/2 8.703