Jump to
S2C1
Energy calculated at PBEPBE/6-31G
| hartrees |
Energy at 0K | -4155.652164 |
Energy at 298.15K | |
HF Energy | -4155.652164 |
Nuclear repulsion energy | 208.868520 |
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 PBEPBE/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.336 |
As2 |
0.000 |
0.000 |
1.255 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5918 |
As2 | 2.5918 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.240 |
|
|
|
2 |
As |
-0.240 |
|
|
|
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 |
-1.388 |
1.388 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.217 |
0.000 |
0.000 |
y |
0.000 |
-33.217 |
0.000 |
z |
0.000 |
0.000 |
-42.525 |
|
Traceless |
| x | y | z |
x |
4.654 |
0.000 |
0.000 |
y |
0.000 |
4.654 |
0.000 |
z |
0.000 |
0.000 |
-9.308 |
|
Polar |
3z2-r2 | -18.615 |
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 |
11.610 |
0.000 |
0.000 |
y |
0.000 |
11.610 |
0.000 |
z |
0.000 |
0.000 |
16.342 |
<r2> (average value of r
2) Å
2
<r2> |
130.060 |
(<r2>)1/2 |
11.404 |
Jump to
S1C1
Energy calculated at PBEPBE/6-31G
| hartrees |
Energy at 0K | -4155.596795 |
Energy at 298.15K | |
HF Energy | -4155.596795 |
Nuclear repulsion energy | 215.676608 |
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 PBEPBE/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.331 |
As2 |
0.000 |
0.000 |
1.250 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5811 |
As2 | 2.5811 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.183 |
|
|
|
2 |
As |
-0.183 |
|
|
|
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 |
-0.781 |
0.781 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.119 |
0.000 |
0.000 |
y |
0.000 |
-38.111 |
0.000 |
z |
0.000 |
0.000 |
-42.174 |
|
Traceless |
| x | y | z |
x |
11.024 |
0.000 |
0.000 |
y |
0.000 |
-2.464 |
0.000 |
z |
0.000 |
0.000 |
-8.559 |
|
Polar |
3z2-r2 | -17.119 |
x2-y2 | 8.992 |
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 |
11.610 |
0.000 |
0.000 |
y |
0.000 |
11.610 |
0.000 |
z |
0.000 |
0.000 |
16.342 |
<r2> (average value of r
2) Å
2
<r2> |
129.268 |
(<r2>)1/2 |
11.370 |