Jump to
S2C1
Energy calculated at B3LYPultrafine/cc-pVTZ
| hartrees |
Energy at 0K | -2335.813173 |
Energy at 298.15K | -2335.811398 |
HF Energy | -2335.813173 |
Nuclear repulsion energy | 89.583345 |
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 B3LYPultrafine/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.376 |
F2 |
0.000 |
0.000 |
-1.378 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.348 |
|
|
|
2 |
F |
-0.348 |
|
|
|
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 |
1.694 |
1.694 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.478 |
0.000 |
0.000 |
y |
0.000 |
-22.478 |
0.000 |
z |
0.000 |
0.000 |
-23.538 |
|
Traceless |
| x | y | z |
x |
0.530 |
0.000 |
0.000 |
y |
0.000 |
0.530 |
0.000 |
z |
0.000 |
0.000 |
-1.060 |
|
Polar |
3z2-r2 | -2.121 |
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 |
3.292 |
0.000 |
0.000 |
y |
0.000 |
3.292 |
0.000 |
z |
0.000 |
0.000 |
4.004 |
<r2> (average value of r
2) Å
2
<r2> |
36.025 |
(<r2>)1/2 |
6.002 |
Jump to
S1C1
Energy calculated at B3LYPultrafine/cc-pVTZ
| hartrees |
Energy at 0K | -2335.767697 |
Energy at 298.15K | -2335.765925 |
HF Energy | -2335.767697 |
Nuclear repulsion energy | 89.790666 |
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 B3LYPultrafine/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.375 |
F2 |
0.000 |
0.000 |
-1.375 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.324 |
|
|
|
2 |
F |
-0.324 |
|
|
|
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 |
1.539 |
1.539 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.299 |
0.000 |
0.000 |
y |
0.000 |
-26.596 |
0.000 |
z |
0.000 |
0.000 |
-23.503 |
|
Traceless |
| x | y | z |
x |
5.750 |
0.000 |
0.000 |
y |
0.000 |
-5.195 |
0.000 |
z |
0.000 |
0.000 |
-0.555 |
|
Polar |
3z2-r2 | -1.111 |
x2-y2 | 7.297 |
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 |
2.965 |
0.000 |
0.000 |
y |
0.000 |
3.705 |
0.000 |
z |
0.000 |
0.000 |
4.028 |
<r2> (average value of r
2) Å
2
<r2> |
36.113 |
(<r2>)1/2 |
6.009 |