Jump to
S2C1
Energy calculated at mPW1PW91/6-311G*
| hartrees |
Energy at 0K | -4160.948820 |
Energy at 298.15K | |
HF Energy | -4160.948820 |
Nuclear repulsion energy | 211.265387 |
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 mPW1PW91/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.321 |
As2 |
0.000 |
0.000 |
1.241 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5624 |
As2 | 2.5624 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.193 |
|
|
|
2 |
As |
-0.193 |
|
|
|
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 |
-1.437 |
1.437 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.912 |
0.000 |
0.000 |
y |
0.000 |
-32.912 |
0.000 |
z |
0.000 |
0.000 |
-40.696 |
|
Traceless |
| x | y | z |
x |
3.892 |
0.000 |
0.000 |
y |
0.000 |
3.892 |
0.000 |
z |
0.000 |
0.000 |
-7.783 |
|
Polar |
3z2-r2 | -15.567 |
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 |
7.820 |
0.000 |
0.000 |
y |
0.000 |
7.820 |
0.000 |
z |
0.000 |
0.000 |
16.224 |
<r2> (average value of r
2) Å
2
<r2> |
127.129 |
(<r2>)1/2 |
11.275 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-311G*
| hartrees |
Energy at 0K | -4160.903105 |
Energy at 298.15K | |
HF Energy | -4160.903105 |
Nuclear repulsion energy | 211.751410 |
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 mPW1PW91/6-311G*
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 | | 2.5565 |
As2 | 2.5565 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.147 |
|
|
|
2 |
As |
-0.147 |
|
|
|
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 |
-1.052 |
1.052 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.778 |
0.000 |
0.000 |
y |
0.000 |
-29.063 |
0.000 |
z |
0.000 |
0.000 |
-40.404 |
|
Traceless |
| x | y | z |
x |
-3.045 |
0.000 |
0.000 |
y |
0.000 |
10.029 |
0.000 |
z |
0.000 |
0.000 |
-6.984 |
|
Polar |
3z2-r2 | -13.967 |
x2-y2 | -8.716 |
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 |
7.073 |
0.000 |
0.000 |
y |
0.000 |
-25.312 |
0.000 |
z |
0.000 |
0.000 |
16.740 |
<r2> (average value of r
2) Å
2
<r2> |
126.799 |
(<r2>)1/2 |
11.261 |