Jump to
S2C1
Energy calculated at HF/LANL2DZ
| hartrees |
Energy at 0K | -105.753335 |
Energy at 298.15K | -105.753638 |
Nuclear repulsion energy | 13.968225 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at HF/LANL2DZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
-1.096 |
F2 |
0.000 |
0.000 |
0.609 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.602 |
|
|
|
2 |
F |
-0.602 |
|
|
|
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 |
-2.670 |
2.670 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.438 |
0.000 |
0.000 |
y |
0.000 |
-16.438 |
0.000 |
z |
0.000 |
0.000 |
-16.520 |
|
Traceless |
| x | y | z |
x |
0.041 |
0.000 |
0.000 |
y |
0.000 |
0.041 |
0.000 |
z |
0.000 |
0.000 |
-0.082 |
|
Polar |
3z2-r2 | -0.164 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.547 |
0.000 |
0.000 |
y |
0.000 |
1.547 |
0.000 |
z |
0.000 |
0.000 |
2.796 |
<r2> (average value of r
2) Å
2
<r2> |
19.626 |
(<r2>)1/2 |
4.430 |
Jump to
S1C1
Energy calculated at HF/LANL2DZ
| hartrees |
Energy at 0K | -105.679304 |
Energy at 298.15K | -105.679611 |
Nuclear repulsion energy | 14.033601 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at HF/LANL2DZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.636 |
F2 |
0.000 |
0.000 |
-1.061 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.579 |
|
|
|
2 |
F |
-0.579 |
|
|
|
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 |
2.544 |
2.544 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.526 |
0.000 |
0.000 |
y |
0.000 |
-20.009 |
0.000 |
z |
0.000 |
0.000 |
-18.824 |
|
Traceless |
| x | y | z |
x |
5.890 |
0.000 |
0.000 |
y |
0.000 |
-3.834 |
0.000 |
z |
0.000 |
0.000 |
-2.057 |
|
Polar |
3z2-r2 | -4.113 |
x2-y2 | 6.483 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.759 |
0.000 |
0.000 |
y |
0.000 |
0.463 |
0.000 |
z |
0.000 |
0.000 |
2.808 |
<r2> (average value of r
2) Å
2
<r2> |
23.048 |
(<r2>)1/2 |
4.801 |