Jump to
S2C1
Energy calculated at HSEh1PBE/cc-pVTZ-PP
| hartrees |
Energy at 0K | -591.860824 |
Energy at 298.15K | |
HF Energy | -591.860824 |
Nuclear repulsion energy | 99.634332 |
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/cc-pVTZ-PP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.323 |
As2 |
0.000 |
0.000 |
1.243 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5653 |
As2 | 2.5653 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ-PP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.235 |
|
|
|
2 |
As |
-0.235 |
|
|
|
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 |
-1.387 |
1.387 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.438 |
0.000 |
0.000 |
y |
0.000 |
-32.438 |
0.000 |
z |
0.000 |
0.000 |
-39.646 |
|
Traceless |
| x | y | z |
x |
3.604 |
0.000 |
0.000 |
y |
0.000 |
3.604 |
0.000 |
z |
0.000 |
0.000 |
-7.208 |
|
Polar |
3z2-r2 | -14.416 |
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 |
8.821 |
0.000 |
0.000 |
y |
0.000 |
8.821 |
0.000 |
z |
0.000 |
0.000 |
17.144 |
<r2> (average value of r
2) Å
2
<r2> |
94.015 |
(<r2>)1/2 |
9.696 |
Jump to
S1C1
Energy calculated at HSEh1PBE/cc-pVTZ-PP
| hartrees |
Energy at 0K | -591.816943 |
Energy at 298.15K | |
HF Energy | -591.816943 |
Nuclear repulsion energy | 99.914694 |
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/cc-pVTZ-PP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.319 |
As2 |
0.000 |
0.000 |
1.239 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5581 |
As2 | 2.5581 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ-PP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.184 |
|
|
|
2 |
As |
-0.184 |
|
|
|
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 |
-1.038 |
1.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.204 |
0.000 |
0.000 |
y |
0.000 |
-28.628 |
0.000 |
z |
0.000 |
0.000 |
-39.443 |
|
Traceless |
| x | y | z |
x |
-3.169 |
0.000 |
0.000 |
y |
0.000 |
9.695 |
0.000 |
z |
0.000 |
0.000 |
-6.526 |
|
Polar |
3z2-r2 | -13.053 |
x2-y2 | -8.576 |
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 |
8.530 |
0.000 |
0.000 |
y |
0.000 |
-42.132 |
0.000 |
z |
0.000 |
0.000 |
17.508 |
<r2> (average value of r
2) Å
2
<r2> |
93.767 |
(<r2>)1/2 |
9.683 |