Jump to
S2C1
Energy calculated at HSEh1PBE/6-31G**
| hartrees |
Energy at 0K | -2164.861591 |
Energy at 298.15K | |
HF Energy | -2164.861591 |
Nuclear repulsion energy | 88.644642 |
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) |
Al1 |
0.000 |
0.000 |
-1.695 |
Ga2 |
0.000 |
0.000 |
0.711 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.4058 |
Ga2 | 2.4058 | |
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 |
Al |
0.133 |
|
|
|
2 |
Ga |
-0.133 |
|
|
|
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 |
-0.092 |
0.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.520 |
0.000 |
0.000 |
y |
0.000 |
-32.520 |
0.000 |
z |
0.000 |
0.000 |
-24.668 |
|
Traceless |
| x | y | z |
x |
-3.926 |
0.000 |
0.000 |
y |
0.000 |
-3.926 |
0.000 |
z |
0.000 |
0.000 |
7.851 |
|
Polar |
3z2-r2 | 15.703 |
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 |
18.596 |
0.000 |
0.000 |
y |
0.000 |
18.596 |
0.000 |
z |
0.000 |
0.000 |
21.595 |
<r2> (average value of r
2) Å
2
<r2> |
71.687 |
(<r2>)1/2 |
8.467 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-31G**
| hartrees |
Energy at 0K | -2164.842499 |
Energy at 298.15K | |
HF Energy | -2164.842499 |
Nuclear repulsion energy | 70.460275 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HSEh1PBE/6-31G**
Geometric Data calculated at HSEh1PBE/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-2.132 |
Ga2 |
0.000 |
0.000 |
0.894 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 3.0266 |
Ga2 | 3.0266 | |
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 |
Al |
0.094 |
|
|
|
2 |
Ga |
-0.094 |
|
|
|
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 |
0.152 |
0.152 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.987 |
0.000 |
0.000 |
y |
0.000 |
-26.987 |
0.000 |
z |
0.000 |
0.000 |
-46.498 |
|
Traceless |
| x | y | z |
x |
9.755 |
0.000 |
0.000 |
y |
0.000 |
9.755 |
0.000 |
z |
0.000 |
0.000 |
-19.511 |
|
Polar |
3z2-r2 | -39.022 |
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 |
12.058 |
0.000 |
0.000 |
y |
0.000 |
12.058 |
0.000 |
z |
0.000 |
0.000 |
29.628 |
<r2> (average value of r
2) Å
2
<r2> |
104.820 |
(<r2>)1/2 |
10.238 |