Jump to
S2C1
Energy calculated at wB97X-D/6-311G**
| hartrees |
Energy at 0K | -4160.730859 |
Energy at 298.15K | |
HF Energy | -4160.730859 |
Nuclear repulsion energy | 212.322798 |
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 wB97X-D/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.315 |
As2 |
0.000 |
0.000 |
1.235 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5496 |
As2 | 2.5496 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.207 |
|
|
|
2 |
As |
-0.207 |
|
|
|
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 |
-1.479 |
1.479 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.903 |
0.000 |
0.000 |
y |
0.000 |
-32.903 |
0.000 |
z |
0.000 |
0.000 |
-40.741 |
|
Traceless |
| x | y | z |
x |
3.919 |
0.000 |
0.000 |
y |
0.000 |
3.919 |
0.000 |
z |
0.000 |
0.000 |
-7.838 |
|
Polar |
3z2-r2 | -15.675 |
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 |
7.738 |
0.000 |
0.000 |
y |
0.000 |
7.738 |
0.000 |
z |
0.000 |
0.000 |
15.996 |
<r2> (average value of r
2) Å
2
<r2> |
126.092 |
(<r2>)1/2 |
11.229 |
Jump to
S1C1
Energy calculated at wB97X-D/6-311G**
| hartrees |
Energy at 0K | -4160.689439 |
Energy at 298.15K | |
HF Energy | -4160.689439 |
Nuclear repulsion energy | 247.786197 |
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 wB97X-D/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.127 |
As2 |
0.000 |
0.000 |
1.058 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.1847 |
As2 | 2.1847 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.193 |
|
|
|
2 |
As |
-0.193 |
|
|
|
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 |
-3.068 |
3.068 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.226 |
0.000 |
0.000 |
y |
0.000 |
-37.226 |
0.000 |
z |
0.000 |
0.000 |
-24.563 |
|
Traceless |
| x | y | z |
x |
-6.332 |
0.000 |
0.000 |
y |
0.000 |
-6.332 |
0.000 |
z |
0.000 |
0.000 |
12.663 |
|
Polar |
3z2-r2 | 25.326 |
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 |
-11.425 |
0.000 |
0.000 |
y |
0.000 |
-11.425 |
0.000 |
z |
0.000 |
0.000 |
14.335 |
<r2> (average value of r
2) Å
2
<r2> |
96.909 |
(<r2>)1/2 |
9.844 |