Jump to
S2C1
Energy calculated at HF/6-31G**
| hartrees |
Energy at 0K | -440.144425 |
Energy at 298.15K | -440.144772 |
Nuclear repulsion energy | 44.801566 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.598 |
F2 |
0.000 |
0.000 |
-0.997 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.466 |
0.177 |
|
|
2 |
F |
-0.466 |
-0.177 |
|
|
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 |
1.293 |
1.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.434 |
0.000 |
0.000 |
y |
0.000 |
-17.434 |
0.000 |
z |
0.000 |
0.000 |
-18.202 |
|
Traceless |
| x | y | z |
x |
0.384 |
0.000 |
0.000 |
y |
0.000 |
0.384 |
0.000 |
z |
0.000 |
0.000 |
-0.768 |
|
Polar |
3z2-r2 | -1.536 |
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 |
2.223 |
0.000 |
0.000 |
y |
0.000 |
2.223 |
0.000 |
z |
0.000 |
0.000 |
2.486 |
<r2> (average value of r
2) Å
2
<r2> |
25.351 |
(<r2>)1/2 |
5.035 |
Jump to
S1C1
Energy calculated at HF/6-31G**
| hartrees |
Energy at 0K | -440.071222 |
Energy at 298.15K | -440.071571 |
Nuclear repulsion energy | 44.998062 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.595 |
F2 |
0.000 |
0.000 |
-0.992 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.439 |
|
|
|
2 |
F |
-0.439 |
|
|
|
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 |
1.172 |
1.172 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.502 |
0.000 |
0.000 |
y |
0.000 |
-21.218 |
0.000 |
z |
0.000 |
0.000 |
-18.077 |
|
Traceless |
| x | y | z |
x |
5.145 |
0.000 |
0.000 |
y |
0.000 |
-4.928 |
0.000 |
z |
0.000 |
0.000 |
-0.217 |
|
Polar |
3z2-r2 | -0.434 |
x2-y2 | 6.715 |
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 |
2.011 |
0.000 |
0.000 |
y |
0.000 |
2.113 |
0.000 |
z |
0.000 |
0.000 |
2.502 |
<r2> (average value of r
2) Å
2
<r2> |
25.378 |
(<r2>)1/2 |
5.038 |