Jump to
S2C1
Energy calculated at mPW1PW91/aug-cc-pVDZ
| hartrees |
Energy at 0K | -2167.347483 |
Energy at 298.15K | |
HF Energy | -2167.347483 |
Nuclear repulsion energy | 86.310551 |
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 mPW1PW91/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.741 |
Ga2 |
0.000 |
0.000 |
0.730 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 2.4708 |
Ga2 | 2.4708 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
-0.055 |
|
|
|
2 |
Ga |
0.055 |
|
|
|
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 |
-0.049 |
0.049 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.833 |
0.000 |
0.000 |
y |
0.000 |
-32.833 |
0.000 |
z |
0.000 |
0.000 |
-23.639 |
|
Traceless |
| x | y | z |
x |
-4.597 |
0.000 |
0.000 |
y |
0.000 |
-4.597 |
0.000 |
z |
0.000 |
0.000 |
9.193 |
|
Polar |
3z2-r2 | 18.387 |
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 |
96.498 |
-0.000 |
0.000 |
y |
-0.000 |
96.497 |
0.000 |
z |
0.000 |
0.000 |
22.366 |
<r2> (average value of r
2) Å
2
<r2> |
74.509 |
(<r2>)1/2 |
8.632 |
Jump to
S1C1
Energy calculated at mPW1PW91/aug-cc-pVDZ
| hartrees |
Energy at 0K | -2167.332436 |
Energy at 298.15K | |
HF Energy | -2167.332436 |
Nuclear repulsion energy | 70.603498 |
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 mPW1PW91/aug-cc-pVDZ
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-2.128 |
Ga2 |
0.000 |
0.000 |
0.892 |
Atom - Atom Distances (Å)
|
Al1 |
Ga2 |
Al1 | | 3.0205 |
Ga2 | 3.0205 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
-0.035 |
|
|
|
2 |
Ga |
0.035 |
|
|
|
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 |
0.345 |
0.345 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.191 |
0.000 |
0.000 |
y |
0.000 |
-27.191 |
0.000 |
z |
0.000 |
0.000 |
-46.870 |
|
Traceless |
| x | y | z |
x |
9.839 |
0.000 |
0.000 |
y |
0.000 |
9.839 |
0.000 |
z |
0.000 |
0.000 |
-19.678 |
|
Polar |
3z2-r2 | -39.357 |
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 |
14.693 |
0.000 |
0.000 |
y |
0.000 |
14.693 |
0.000 |
z |
0.000 |
0.000 |
33.873 |
<r2> (average value of r
2) Å
2
<r2> |
104.643 |
(<r2>)1/2 |
10.230 |