Jump to
S2C1
Energy calculated at PBE1PBE/6-31+G**
| hartrees |
Energy at 0K | -2164.858072 |
Energy at 298.15K | |
HF Energy | -2164.858072 |
Nuclear repulsion energy | 88.807540 |
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 PBE1PBE/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.692 |
Ga2 |
0.000 |
0.000 |
0.709 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.4014 |
Ga2 | 2.4014 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.147 |
|
|
|
2 |
Ga |
-0.147 |
|
|
|
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 |
-0.081 |
0.081 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.584 |
0.000 |
0.000 |
y |
0.000 |
-32.584 |
0.000 |
z |
0.000 |
0.000 |
-24.699 |
|
Traceless |
| x | y | z |
x |
-3.942 |
0.000 |
0.000 |
y |
0.000 |
-3.942 |
0.000 |
z |
0.000 |
0.000 |
7.885 |
|
Polar |
3z2-r2 | 15.770 |
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 |
20.964 |
0.000 |
0.000 |
y |
0.000 |
20.964 |
0.000 |
z |
0.000 |
0.000 |
21.797 |
<r2> (average value of r
2) Å
2
<r2> |
71.526 |
(<r2>)1/2 |
8.457 |
Jump to
S1C1
Energy calculated at PBE1PBE/6-31+G**
| hartrees |
Energy at 0K | -2164.838631 |
Energy at 298.15K | |
HF Energy | -2164.838631 |
Nuclear repulsion energy | 71.169572 |
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 PBE1PBE/6-31+G**
Geometric Data calculated at PBE1PBE/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-2.111 |
Ga2 |
0.000 |
0.000 |
0.885 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.9965 |
Ga2 | 2.9965 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.119 |
|
|
|
2 |
Ga |
-0.119 |
|
|
|
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 |
0.202 |
0.202 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.206 |
0.000 |
0.000 |
y |
0.000 |
-27.206 |
0.000 |
z |
0.000 |
0.000 |
-47.504 |
|
Traceless |
| x | y | z |
x |
10.149 |
0.000 |
0.000 |
y |
0.000 |
10.149 |
0.000 |
z |
0.000 |
0.000 |
-20.298 |
|
Polar |
3z2-r2 | -40.597 |
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 |
14.777 |
0.000 |
0.000 |
y |
0.000 |
14.777 |
0.000 |
z |
0.000 |
0.000 |
32.248 |
<r2> (average value of r
2) Å
2
<r2> |
103.457 |
(<r2>)1/2 |
10.171 |