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S2C1
Energy calculated at B1B95/6-31G
| hartrees |
Energy at 0K | -441.102018 |
Energy at 298.15K | -441.102323 |
Nuclear repulsion energy | 41.588889 |
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 B1B95/6-31G
Geometric Data calculated at B1B95/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B1B95/6-31G
| hartrees |
Energy at 0K | -441.051303 |
Energy at 298.15K | -441.051611 |
Nuclear repulsion energy | 41.677442 |
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 B1B95/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.643 |
F2 |
0.000 |
0.000 |
-1.071 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.391 |
|
|
|
2 |
F |
-0.391 |
|
|
|
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 |
1.581 |
1.581 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.802 |
0.000 |
0.000 |
y |
0.000 |
-14.587 |
0.000 |
z |
0.000 |
0.000 |
-18.402 |
|
Traceless |
| x | y | z |
x |
-4.307 |
0.000 |
0.000 |
y |
0.000 |
5.015 |
0.000 |
z |
0.000 |
0.000 |
-0.707 |
|
Polar |
3z2-r2 | -1.415 |
x2-y2 | -6.215 |
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 |
1.522 |
0.000 |
0.000 |
y |
0.000 |
1.747 |
0.000 |
z |
0.000 |
0.000 |
3.128 |
<r2> (average value of r
2) Å
2
<r2> |
27.726 |
(<r2>)1/2 |
5.266 |