Jump to
S2C1
Energy calculated at B3LYP/3-21G*
| hartrees |
Energy at 0K | -4141.002734 |
Energy at 298.15K | |
HF Energy | -4141.002734 |
Nuclear repulsion energy | 211.778318 |
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 B3LYP/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.318 |
As2 |
0.000 |
0.000 |
1.238 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5562 |
As2 | 2.5562 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.166 |
|
|
|
2 |
As |
-0.166 |
|
|
|
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 |
-0.751 |
0.751 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.139 |
0.000 |
0.000 |
y |
0.000 |
-33.139 |
0.000 |
z |
0.000 |
0.000 |
-40.841 |
|
Traceless |
| x | y | z |
x |
3.851 |
0.000 |
0.000 |
y |
0.000 |
3.851 |
0.000 |
z |
0.000 |
0.000 |
-7.702 |
|
Polar |
3z2-r2 | -15.404 |
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 |
8.264 |
0.000 |
0.000 |
y |
0.000 |
8.264 |
0.000 |
z |
0.000 |
0.000 |
15.480 |
<r2> (average value of r
2) Å
2
<r2> |
126.746 |
(<r2>)1/2 |
11.258 |
Jump to
S1C1
Energy calculated at B3LYP/3-21G*
| hartrees |
Energy at 0K | -4140.961382 |
Energy at 298.15K | |
HF Energy | -4140.961382 |
Nuclear repulsion energy | 212.435435 |
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 B3LYP/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.314 |
As2 |
0.000 |
0.000 |
1.234 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5483 |
As2 | 2.5483 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.112 |
|
|
|
2 |
As |
-0.112 |
|
|
|
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 |
-0.263 |
0.263 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.396 |
0.000 |
0.000 |
y |
0.000 |
-37.645 |
0.000 |
z |
0.000 |
0.000 |
-40.544 |
|
Traceless |
| x | y | z |
x |
9.698 |
0.000 |
0.000 |
y |
0.000 |
-2.675 |
0.000 |
z |
0.000 |
0.000 |
-7.023 |
|
Polar |
3z2-r2 | -14.047 |
x2-y2 | 8.249 |
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 |
-4.602 |
0.000 |
0.000 |
y |
0.000 |
6.838 |
0.000 |
z |
0.000 |
0.000 |
15.846 |
<r2> (average value of r
2) Å
2
<r2> |
126.198 |
(<r2>)1/2 |
11.234 |