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

using model chemistry: SVWN/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-361.018947
Energy at 298.15K-361.019295
HF Energy-361.018947
Nuclear repulsion energy21.282855
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/cc-pVDZ
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 123 122 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 61.7 cm-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 61.2 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/cc-pVDZ
B
0.13332

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.712
Mg2 0.000 0.000 1.570

Atom - Atom Distances (Å)
  Na1 Mg2
Na13.2821
Mg23.2821

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.018      
2 Mg -0.018      


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 -0.938 0.938
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.815 0.000 0.000
y 0.000 -22.815 0.000
z 0.000 0.000 -24.020
Traceless
 xyz
x 0.603 0.000 0.000
y 0.000 0.603 0.000
z 0.000 0.000 -1.206
Polar
3z2-r2-2.411
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 22.758 0.000 0.000
y 0.000 22.758 0.000
z 0.000 0.000 50.344


<r2> (average value of r2) Å2
<r2> 76.322
(<r2>)1/2 8.736