Jump to
S2C1
Energy calculated at B3LYPultrafine/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2335.817891 |
Energy at 298.15K | -2335.816110 |
HF Energy | -2335.817891 |
Nuclear repulsion energy | 89.349225 |
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/aug-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 |
-1.380 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.555 |
|
|
|
2 |
F |
-0.555 |
|
|
|
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 |
1.734 |
1.734 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.722 |
0.000 |
0.000 |
y |
0.000 |
-22.722 |
0.000 |
z |
0.000 |
0.000 |
-23.963 |
|
Traceless |
| x | y | z |
x |
0.621 |
0.000 |
0.000 |
y |
0.000 |
0.621 |
0.000 |
z |
0.000 |
0.000 |
-1.242 |
|
Polar |
3z2-r2 | -2.484 |
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 |
4.564 |
0.000 |
0.000 |
y |
0.000 |
4.564 |
0.000 |
z |
0.000 |
0.000 |
4.819 |
<r2> (average value of r
2) Å
2
<r2> |
36.330 |
(<r2>)1/2 |
6.027 |
Jump to
S1C1
Energy calculated at B3LYPultrafine/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2335.772640 |
Energy at 298.15K | -2335.770864 |
HF Energy | -2335.772640 |
Nuclear repulsion energy | 89.629845 |
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/aug-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 |
-1.376 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.522 |
|
|
|
2 |
F |
-0.522 |
|
|
|
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 |
1.494 |
1.494 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.994 |
0.000 |
0.000 |
y |
0.000 |
-19.614 |
0.000 |
z |
0.000 |
0.000 |
-24.042 |
|
Traceless |
| x | y | z |
x |
-5.166 |
0.000 |
0.000 |
y |
0.000 |
5.904 |
0.000 |
z |
0.000 |
0.000 |
-0.738 |
|
Polar |
3z2-r2 | -1.476 |
x2-y2 | -7.380 |
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 |
6.222 |
0.000 |
0.000 |
y |
0.000 |
4.084 |
0.000 |
z |
0.000 |
0.000 |
5.063 |
<r2> (average value of r
2) Å
2
<r2> |
36.452 |
(<r2>)1/2 |
6.038 |