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All results from a given calculation for FOO (Dioxygen monofluoride radical)

using model chemistry: B3LYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-250.162883
Energy at 298.15K 
Nuclear repulsion energy68.849539
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/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/cc-pVTZ
ABC
2.71348 0.35222 0.31176

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

Point Group is Cs

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.067      
2 O 0.176      
3 F -0.109      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.005 0.487 0.000 0.487
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.867 -0.099 0.000
y -0.099 -14.966 0.000
z 0.000 0.000 -14.575
Traceless
 xyz
x -1.096 -0.099 0.000
y -0.099 0.255 0.000
z 0.000 0.000 0.841
Polar
3z2-r21.683
x2-y2-0.901
xy-0.099
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> 32.401
(<r2>)1/2 5.692