Jump to
S2C1
Energy calculated at B3PW91/3-21G*
| hartrees |
Energy at 0K | -4140.940561 |
Energy at 298.15K | |
HF Energy | -4140.940561 |
Nuclear repulsion energy | 212.721214 |
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 B3PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.312 |
As2 |
0.000 |
0.000 |
1.233 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5449 |
As2 | 2.5449 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.176 |
|
|
|
2 |
As |
-0.176 |
|
|
|
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 |
-0.786 |
0.786 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.043 |
0.000 |
0.000 |
y |
0.000 |
-33.043 |
0.000 |
z |
0.000 |
0.000 |
-40.870 |
|
Traceless |
| x | y | z |
x |
3.913 |
0.000 |
0.000 |
y |
0.000 |
3.913 |
0.000 |
z |
0.000 |
0.000 |
-7.826 |
|
Polar |
3z2-r2 | -15.652 |
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 |
8.226 |
0.000 |
0.000 |
y |
0.000 |
8.226 |
0.000 |
z |
0.000 |
0.000 |
15.365 |
<r2> (average value of r
2) Å
2
<r2> |
125.789 |
(<r2>)1/2 |
11.216 |
Jump to
S1C1
Energy calculated at B3PW91/3-21G*
| hartrees |
Energy at 0K | -4140.894565 |
Energy at 298.15K | |
HF Energy | -4140.894565 |
Nuclear repulsion energy | 213.414601 |
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 B3PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.308 |
As2 |
0.000 |
0.000 |
1.229 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5366 |
As2 | 2.5366 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.121 |
|
|
|
2 |
As |
-0.121 |
|
|
|
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 |
-0.289 |
0.289 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.527 |
0.000 |
0.000 |
y |
0.000 |
-29.320 |
0.000 |
z |
0.000 |
0.000 |
-40.545 |
|
Traceless |
| x | y | z |
x |
-2.594 |
0.000 |
0.000 |
y |
0.000 |
9.716 |
0.000 |
z |
0.000 |
0.000 |
-7.122 |
|
Polar |
3z2-r2 | -14.243 |
x2-y2 | -8.207 |
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 |
6.919 |
0.000 |
0.000 |
y |
0.000 |
-2.403 |
0.000 |
z |
0.000 |
0.000 |
15.790 |
<r2> (average value of r
2) Å
2
<r2> |
125.208 |
(<r2>)1/2 |
11.190 |