Jump to
S2C1
Energy calculated at HSEh1PBE/6-31G(2df,p)
| hartrees |
Energy at 0K | -4156.375468 |
Energy at 298.15K | |
HF Energy | -4156.375468 |
Nuclear repulsion energy | 219.136250 |
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 HSEh1PBE/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.274 |
As2 |
0.000 |
0.000 |
1.197 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4704 |
As2 | 2.4704 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.103 |
|
|
|
2 |
As |
-0.103 |
|
|
|
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 |
-0.589 |
0.589 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.855 |
0.000 |
0.000 |
y |
0.000 |
-32.855 |
0.000 |
z |
0.000 |
0.000 |
-40.720 |
|
Traceless |
| x | y | z |
x |
3.932 |
0.000 |
0.000 |
y |
0.000 |
3.932 |
0.000 |
z |
0.000 |
0.000 |
-7.865 |
|
Polar |
3z2-r2 | -15.730 |
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 |
12.479 |
0.000 |
0.000 |
y |
0.000 |
12.479 |
0.000 |
z |
0.000 |
0.000 |
15.396 |
<r2> (average value of r
2) Å
2
<r2> |
119.707 |
(<r2>)1/2 |
10.941 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-31G(2df,p)
| hartrees |
Energy at 0K | -4156.330425 |
Energy at 298.15K | |
HF Energy | -4156.330425 |
Nuclear repulsion energy | 219.636520 |
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 HSEh1PBE/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.271 |
As2 |
0.000 |
0.000 |
1.194 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4647 |
As2 | 2.4647 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.021 |
|
|
|
2 |
As |
-0.021 |
|
|
|
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 |
-0.202 |
0.202 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.295 |
0.000 |
0.000 |
y |
0.000 |
-29.171 |
0.000 |
z |
0.000 |
0.000 |
-40.482 |
|
Traceless |
| x | y | z |
x |
-2.469 |
0.000 |
0.000 |
y |
0.000 |
9.718 |
0.000 |
z |
0.000 |
0.000 |
-7.249 |
|
Polar |
3z2-r2 | -14.497 |
x2-y2 | -8.124 |
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 |
8.878 |
0.000 |
0.000 |
y |
0.000 |
4.767 |
0.000 |
z |
0.000 |
0.000 |
15.700 |
<r2> (average value of r
2) Å
2
<r2> |
119.371 |
(<r2>)1/2 |
10.926 |