Jump to
S2C1
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
| hartrees |
Energy at 0K | -2335.251087 |
Energy at 298.15K | -2335.249296 |
HF Energy | -2335.251087 |
Nuclear repulsion energy | 87.565796 |
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 PBEPBEultrafine/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.385 |
F2 |
0.000 |
0.000 |
-1.410 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.454 |
|
|
|
2 |
F |
-0.454 |
|
|
|
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 |
1.718 |
1.718 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.843 |
0.000 |
0.000 |
y |
0.000 |
-22.843 |
0.000 |
z |
0.000 |
0.000 |
-23.926 |
|
Traceless |
| x | y | z |
x |
0.542 |
0.000 |
0.000 |
y |
0.000 |
0.542 |
0.000 |
z |
0.000 |
0.000 |
-1.083 |
|
Polar |
3z2-r2 | -2.166 |
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 |
4.415 |
0.000 |
0.000 |
y |
0.000 |
4.415 |
0.000 |
z |
0.000 |
0.000 |
5.011 |
<r2> (average value of r
2) Å
2
<r2> |
37.273 |
(<r2>)1/2 |
6.105 |
Jump to
S1C1
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
| hartrees |
Energy at 0K | -2335.202377 |
Energy at 298.15K | -2335.200589 |
HF Energy | -2335.202377 |
Nuclear repulsion energy | 87.810231 |
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 PBEPBEultrafine/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.384 |
F2 |
0.000 |
0.000 |
-1.406 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.426 |
|
|
|
2 |
F |
-0.426 |
|
|
|
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 |
1.448 |
1.448 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.657 |
0.000 |
0.000 |
y |
0.000 |
-27.319 |
0.000 |
z |
0.000 |
0.000 |
-23.801 |
|
Traceless |
| x | y | z |
x |
5.903 |
0.000 |
0.000 |
y |
0.000 |
-5.589 |
0.000 |
z |
0.000 |
0.000 |
-0.314 |
|
Polar |
3z2-r2 | -0.627 |
x2-y2 | 7.662 |
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 |
4.415 |
0.000 |
0.000 |
y |
0.000 |
4.415 |
0.000 |
z |
0.000 |
0.000 |
5.011 |
<r2> (average value of r
2) Å
2
<r2> |
37.389 |
(<r2>)1/2 |
6.115 |