Jump to
S2C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
| hartrees |
Energy at 0K | -4161.102794 |
Energy at 298.15K | |
HF Energy | -4161.102794 |
Nuclear repulsion energy | 211.347533 |
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-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.321 |
As2 |
0.000 |
0.000 |
1.241 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5614 |
As2 | 2.5614 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.182 |
|
|
|
2 |
As |
-0.182 |
|
|
|
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 |
-1.342 |
1.342 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.152 |
0.000 |
0.000 |
y |
0.000 |
-33.152 |
0.000 |
z |
0.000 |
0.000 |
-40.651 |
|
Traceless |
| x | y | z |
x |
3.750 |
0.000 |
0.000 |
y |
0.000 |
3.750 |
0.000 |
z |
0.000 |
0.000 |
-7.500 |
|
Polar |
3z2-r2 | -14.999 |
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 |
10.380 |
0.000 |
0.000 |
y |
0.000 |
10.380 |
0.000 |
z |
0.000 |
0.000 |
17.725 |
<r2> (average value of r
2) Å
2
<r2> |
127.138 |
(<r2>)1/2 |
11.276 |
Jump to
S1C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
| hartrees |
Energy at 0K | -4161.057571 |
Energy at 298.15K | |
HF Energy | -4161.057571 |
Nuclear repulsion energy | 211.863591 |
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-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.318 |
As2 |
0.000 |
0.000 |
1.238 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5552 |
As2 | 2.5552 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.139 |
|
|
|
2 |
As |
-0.139 |
|
|
|
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 |
-37.883 |
0.000 |
0.000 |
y |
0.000 |
-29.494 |
0.000 |
z |
0.000 |
0.000 |
-40.447 |
|
Traceless |
| x | y | z |
x |
-2.912 |
0.000 |
0.000 |
y |
0.000 |
9.671 |
0.000 |
z |
0.000 |
0.000 |
-6.758 |
|
Polar |
3z2-r2 | -13.517 |
x2-y2 | -8.389 |
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 |
10.310 |
0.000 |
0.000 |
y |
0.000 |
-21.072 |
0.000 |
z |
0.000 |
0.000 |
18.175 |
<r2> (average value of r
2) Å
2
<r2> |
126.809 |
(<r2>)1/2 |
11.261 |