Jump to
S2C1
Energy calculated at M06-2X/TZVP
| hartrees |
Energy at 0K | -4160.700500 |
Energy at 298.15K | |
HF Energy | -4160.700500 |
Nuclear repulsion energy | 209.901711 |
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 M06-2X/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.330 |
As2 |
0.000 |
0.000 |
1.249 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5791 |
As2 | 2.5791 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.256 |
|
|
|
2 |
As |
-0.256 |
|
|
|
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 |
-1.455 |
1.455 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.357 |
0.000 |
0.000 |
y |
0.000 |
-33.357 |
0.000 |
z |
0.000 |
0.000 |
-42.460 |
|
Traceless |
| x | y | z |
x |
4.552 |
0.000 |
0.000 |
y |
0.000 |
4.552 |
0.000 |
z |
0.000 |
0.000 |
-9.103 |
|
Polar |
3z2-r2 | -18.206 |
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 |
8.239 |
0.000 |
0.000 |
y |
0.000 |
8.239 |
0.000 |
z |
0.000 |
0.000 |
15.795 |
<r2> (average value of r
2) Å
2
<r2> |
129.050 |
(<r2>)1/2 |
11.360 |
Jump to
S1C1
Energy calculated at M06-2X/TZVP
| hartrees |
Energy at 0K | -4160.654944 |
Energy at 298.15K | |
HF Energy | -4160.654944 |
Nuclear repulsion energy | 210.578559 |
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 M06-2X/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.326 |
As2 |
0.000 |
0.000 |
1.245 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5708 |
As2 | 2.5708 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.233 |
|
|
|
2 |
As |
-0.233 |
|
|
|
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 |
-1.106 |
1.106 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.103 |
0.000 |
0.000 |
y |
0.000 |
-29.464 |
0.000 |
z |
0.000 |
0.000 |
-42.084 |
|
Traceless |
| x | y | z |
x |
-2.329 |
0.000 |
0.000 |
y |
0.000 |
10.630 |
0.000 |
z |
0.000 |
0.000 |
-8.301 |
|
Polar |
3z2-r2 | -16.602 |
x2-y2 | -8.639 |
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 |
6.759 |
0.000 |
0.000 |
y |
0.000 |
12.797 |
0.000 |
z |
0.000 |
0.000 |
16.173 |
<r2> (average value of r
2) Å
2
<r2> |
128.467 |
(<r2>)1/2 |
11.334 |