Jump to
S2C1
Energy calculated at mPW1PW91/6-311G**
| hartrees |
Energy at 0K | -2335.825063 |
Energy at 298.15K | -2335.823281 |
HF Energy | -2335.825063 |
Nuclear repulsion energy | 89.038196 |
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 mPW1PW91/6-311G**
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 |
-1.387 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.414 |
|
|
|
2 |
F |
-0.414 |
|
|
|
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 |
1.972 |
1.972 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.212 |
0.000 |
0.000 |
y |
0.000 |
-22.212 |
0.000 |
z |
0.000 |
0.000 |
-23.628 |
|
Traceless |
| x | y | z |
x |
0.708 |
0.000 |
0.000 |
y |
0.000 |
0.708 |
0.000 |
z |
0.000 |
0.000 |
-1.417 |
|
Polar |
3z2-r2 | -2.833 |
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 |
2.619 |
0.000 |
0.000 |
y |
0.000 |
2.619 |
0.000 |
z |
0.000 |
0.000 |
3.595 |
<r2> (average value of r
2) Å
2
<r2> |
36.201 |
(<r2>)1/2 |
6.017 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-311G**
| hartrees |
Energy at 0K | -2335.773203 |
Energy at 298.15K | -2335.771425 |
HF Energy | -2335.773203 |
Nuclear repulsion energy | 89.277686 |
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 mPW1PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.377 |
F2 |
0.000 |
0.000 |
-1.383 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.388 |
|
|
|
2 |
F |
-0.388 |
|
|
|
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 |
1.804 |
1.804 |
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 |
-19.019 |
0.000 |
z |
0.000 |
0.000 |
-23.467 |
|
Traceless |
| x | y | z |
x |
-5.141 |
0.000 |
0.000 |
y |
0.000 |
5.907 |
0.000 |
z |
0.000 |
0.000 |
-0.766 |
|
Polar |
3z2-r2 | -1.532 |
x2-y2 | -7.365 |
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 |
2.795 |
0.000 |
0.000 |
y |
0.000 |
2.456 |
0.000 |
z |
0.000 |
0.000 |
3.606 |
<r2> (average value of r
2) Å
2
<r2> |
36.253 |
(<r2>)1/2 |
6.021 |