Jump to
S2C1
Energy calculated at HSEh1PBE/6-31G**
| hartrees |
Energy at 0K | -4155.988809 |
Energy at 298.15K | |
HF Energy | -4155.988809 |
Nuclear repulsion energy | 216.067516 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.292 |
As2 |
0.000 |
0.000 |
1.214 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5055 |
As2 | 2.5055 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.109 |
|
|
|
2 |
As |
-0.109 |
|
|
|
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 |
-0.772 |
0.772 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.902 |
0.000 |
0.000 |
y |
0.000 |
-32.902 |
0.000 |
z |
0.000 |
0.000 |
-40.945 |
|
Traceless |
| x | y | z |
x |
4.022 |
0.000 |
0.000 |
y |
0.000 |
4.022 |
0.000 |
z |
0.000 |
0.000 |
-8.043 |
|
Polar |
3z2-r2 | -16.087 |
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 |
9.274 |
0.000 |
0.000 |
y |
0.000 |
9.274 |
0.000 |
z |
0.000 |
0.000 |
15.296 |
<r2> (average value of r
2) Å
2
<r2> |
122.563 |
(<r2>)1/2 |
11.071 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-31G**
| hartrees |
Energy at 0K | -4155.942964 |
Energy at 298.15K | |
HF Energy | -4155.942964 |
Nuclear repulsion energy | 216.559573 |
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/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.289 |
As2 |
0.000 |
0.000 |
1.211 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4998 |
As2 | 2.4998 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.051 |
|
|
|
2 |
As |
-0.051 |
|
|
|
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 |
-0.317 |
0.317 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.105 |
0.000 |
0.000 |
y |
0.000 |
-37.455 |
0.000 |
z |
0.000 |
0.000 |
-40.594 |
|
Traceless |
| x | y | z |
x |
9.920 |
0.000 |
0.000 |
y |
0.000 |
-2.605 |
0.000 |
z |
0.000 |
0.000 |
-7.314 |
|
Polar |
3z2-r2 | -14.629 |
x2-y2 | 8.350 |
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 |
2.523 |
0.000 |
0.000 |
y |
0.000 |
7.420 |
0.000 |
z |
0.000 |
0.000 |
15.655 |
<r2> (average value of r
2) Å
2
<r2> |
122.192 |
(<r2>)1/2 |
11.054 |