Jump to
S2C1
Energy calculated at HSEh1PBE/6-311G**
| hartrees |
Energy at 0K | -2335.303736 |
Energy at 298.15K | -2335.301954 |
HF Energy | -2335.303736 |
Nuclear repulsion energy | 88.996160 |
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 HSEh1PBE/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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.409 |
|
|
|
2 |
F |
-0.409 |
|
|
|
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 |
1.954 |
1.954 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.294 |
0.000 |
0.000 |
y |
0.000 |
-22.294 |
0.000 |
z |
0.000 |
0.000 |
-23.622 |
|
Traceless |
| x | y | z |
x |
0.664 |
0.000 |
0.000 |
y |
0.000 |
0.664 |
0.000 |
z |
0.000 |
0.000 |
-1.328 |
|
Polar |
3z2-r2 | -2.657 |
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 |
2.615 |
0.000 |
0.000 |
y |
0.000 |
2.615 |
0.000 |
z |
0.000 |
0.000 |
3.608 |
<r2> (average value of r
2) Å
2
<r2> |
36.254 |
(<r2>)1/2 |
6.021 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-311G**
| hartrees |
Energy at 0K | -2335.253059 |
Energy at 298.15K | -2335.251280 |
HF Energy | -2335.253059 |
Nuclear repulsion energy | 89.199798 |
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 HSEh1PBE/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 |
-1.384 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.384 |
|
|
|
2 |
F |
-0.384 |
|
|
|
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 |
1.793 |
1.793 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.080 |
0.000 |
0.000 |
y |
0.000 |
-26.476 |
0.000 |
z |
0.000 |
0.000 |
-23.484 |
|
Traceless |
| x | y | z |
x |
5.900 |
0.000 |
0.000 |
y |
0.000 |
-5.194 |
0.000 |
z |
0.000 |
0.000 |
-0.706 |
|
Polar |
3z2-r2 | -1.412 |
x2-y2 | 7.396 |
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 |
2.445 |
0.000 |
0.000 |
y |
0.000 |
2.802 |
0.000 |
z |
0.000 |
0.000 |
3.617 |
<r2> (average value of r
2) Å
2
<r2> |
36.327 |
(<r2>)1/2 |
6.027 |