Jump to
S2C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -2335.653453 |
Energy at 298.15K | -2335.651668 |
HF Energy | -2335.653453 |
Nuclear repulsion energy | 88.768951 |
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 B3PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.379 |
F2 |
0.000 |
0.000 |
-1.391 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.406 |
|
|
|
2 |
F |
-0.406 |
|
|
|
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 |
1.959 |
1.959 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.231 |
0.000 |
0.000 |
y |
0.000 |
-22.231 |
0.000 |
z |
0.000 |
0.000 |
-23.584 |
|
Traceless |
| x | y | z |
x |
0.677 |
0.000 |
0.000 |
y |
0.000 |
0.677 |
0.000 |
z |
0.000 |
0.000 |
-1.353 |
|
Polar |
3z2-r2 | -2.706 |
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 |
2.616 |
0.000 |
0.000 |
y |
0.000 |
2.616 |
0.000 |
z |
0.000 |
0.000 |
3.627 |
<r2> (average value of r
2) Å
2
<r2> |
36.334 |
(<r2>)1/2 |
6.028 |
Jump to
S1C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -2335.603186 |
Energy at 298.15K | -2335.601405 |
HF Energy | -2335.603186 |
Nuclear repulsion energy | 88.991537 |
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 B3PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.378 |
F2 |
0.000 |
0.000 |
-1.388 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.380 |
|
|
|
2 |
F |
-0.380 |
|
|
|
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 |
1.790 |
1.790 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.384 |
0.000 |
0.000 |
y |
0.000 |
-19.049 |
0.000 |
z |
0.000 |
0.000 |
-23.419 |
|
Traceless |
| x | y | z |
x |
-5.150 |
0.000 |
0.000 |
y |
0.000 |
5.853 |
0.000 |
z |
0.000 |
0.000 |
-0.703 |
|
Polar |
3z2-r2 | -1.406 |
x2-y2 | -7.335 |
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 |
2.802 |
0.000 |
0.000 |
y |
0.000 |
2.447 |
0.000 |
z |
0.000 |
0.000 |
3.640 |
<r2> (average value of r
2) Å
2
<r2> |
36.390 |
(<r2>)1/2 |
6.032 |