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All results from a given calculation for SiF (silicon monofluoride)

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-103.697831
Energy at 298.15K 
HF Energy-103.697831
Nuclear repulsion energy11.171786
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 B3LYP/LANL2DZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/LANL2DZ
B
0.51237

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C∞v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.507      
2 F -0.507      


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 -1.877 1.877
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.751 1.216 0.000
y 1.216 -14.318 0.000
z 0.000 0.000 -21.756
Traceless
 xyz
x 0.286 1.216 0.000
y 1.216 5.436 0.000
z 0.000 0.000 -5.722
Polar
3z2-r2-11.443
x2-y2-3.433
xy1.216
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 37.376
(<r2>)1/2 6.114