Jump to
S2C1
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -4156.670501 |
Energy at 298.15K | |
HF Energy | -4156.670501 |
Nuclear repulsion energy | 216.480264 |
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/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.289 |
As2 |
0.000 |
0.000 |
1.211 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5007 |
As2 | 2.5007 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.185 |
|
|
|
2 |
As |
-0.185 |
|
|
|
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 |
-1.123 |
1.123 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.261 |
0.000 |
0.000 |
y |
0.000 |
-33.261 |
0.000 |
z |
0.000 |
0.000 |
-41.659 |
|
Traceless |
| x | y | z |
x |
4.199 |
0.000 |
0.000 |
y |
0.000 |
4.199 |
0.000 |
z |
0.000 |
0.000 |
-8.398 |
|
Polar |
3z2-r2 | -16.796 |
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 |
10.084 |
0.000 |
0.000 |
y |
0.000 |
10.084 |
0.000 |
z |
0.000 |
0.000 |
16.595 |
<r2> (average value of r
2) Å
2
<r2> |
122.479 |
(<r2>)1/2 |
11.067 |
Jump to
S1C1
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -4156.632225 |
Energy at 298.15K | |
HF Energy | -4156.632225 |
Nuclear repulsion energy | 217.033967 |
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/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.286 |
As2 |
0.000 |
0.000 |
1.208 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4943 |
As2 | 2.4943 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.138 |
|
|
|
2 |
As |
-0.138 |
|
|
|
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 |
-0.774 |
0.774 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.287 |
0.000 |
0.000 |
y |
0.000 |
-29.534 |
0.000 |
z |
0.000 |
0.000 |
-41.429 |
|
Traceless |
| x | y | z |
x |
-2.806 |
0.000 |
0.000 |
y |
0.000 |
10.324 |
0.000 |
z |
0.000 |
0.000 |
-7.518 |
|
Polar |
3z2-r2 | -15.037 |
x2-y2 | -8.753 |
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 |
8.605 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
17.015 |
<r2> (average value of r
2) Å
2
<r2> |
122.193 |
(<r2>)1/2 |
11.054 |