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

using model chemistry: HF/aug-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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-361.461417
Energy at 298.15K-361.461538
HF Energy-361.461417
Nuclear repulsion energy9.252131
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/aug-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 3 3 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1.4 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 1.2 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 HF/aug-cc-pVDZ
B
0.02520

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -3.939
Mg2 0.000 0.000 3.611

Atom - Atom Distances (Å)
  Na1 Mg2
Na17.5498
Mg27.5498

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na -0.003      
2 Mg 0.003      


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 0.003 0.003
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.465 0.000 0.000
y 0.000 -25.465 0.000
z 0.000 0.000 -25.498
Traceless
 xyz
x 0.017 0.000 0.000
y 0.000 0.017 0.000
z 0.000 0.000 -0.033
Polar
3z2-r2-0.066
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 38.376 0.000 0.000
y 0.000 38.376 0.000
z 0.000 0.000 43.310


<r2> (average value of r2) Å2
<r2> 343.036
(<r2>)1/2 18.521