Jump to
S2C1
Energy calculated at HF/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2333.738418 |
Energy at 298.15K | -2333.736669 |
HF Energy | -2333.738418 |
Nuclear repulsion energy | 91.736071 |
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/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.367 |
F2 |
0.000 |
0.000 |
-1.346 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.650 |
|
|
|
2 |
F |
-0.650 |
|
|
|
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 |
1.733 |
1.733 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.479 |
0.000 |
0.000 |
y |
0.000 |
-22.479 |
0.000 |
z |
0.000 |
0.000 |
-24.403 |
|
Traceless |
| x | y | z |
x |
0.962 |
0.000 |
0.000 |
y |
0.000 |
0.962 |
0.000 |
z |
0.000 |
0.000 |
-1.923 |
|
Polar |
3z2-r2 | -3.847 |
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 |
4.308 |
0.000 |
0.000 |
y |
0.000 |
4.308 |
0.000 |
z |
0.000 |
0.000 |
4.224 |
<r2> (average value of r
2) Å
2
<r2> |
35.197 |
(<r2>)1/2 |
5.933 |
Jump to
S1C1
Energy calculated at HF/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2333.669142 |
Energy at 298.15K | -2333.667397 |
HF Energy | -2333.669142 |
Nuclear repulsion energy | 92.087009 |
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/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.366 |
F2 |
0.000 |
0.000 |
-1.341 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.622 |
|
|
|
2 |
F |
-0.622 |
|
|
|
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 |
1.513 |
1.513 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.199 |
0.000 |
0.000 |
y |
0.000 |
-27.041 |
0.000 |
z |
0.000 |
0.000 |
-24.560 |
|
Traceless |
| x | y | z |
x |
6.602 |
0.000 |
0.000 |
y |
0.000 |
-5.162 |
0.000 |
z |
0.000 |
0.000 |
-1.440 |
|
Polar |
3z2-r2 | -2.880 |
x2-y2 | 7.842 |
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 |
4.068 |
0.000 |
0.000 |
y |
0.000 |
5.695 |
0.000 |
z |
0.000 |
0.000 |
4.508 |
<r2> (average value of r
2) Å
2
<r2> |
35.338 |
(<r2>)1/2 |
5.945 |