Jump to
S2C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -4156.600748 |
Energy at 298.15K | |
HF Energy | -4156.600748 |
Nuclear repulsion energy | 210.904553 |
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 mPW1PW91/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.324 |
As2 |
0.000 |
0.000 |
1.243 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5668 |
As2 | 2.5668 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.282 |
|
|
|
2 |
As |
-0.282 |
|
|
|
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 |
-1.664 |
1.664 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.092 |
0.000 |
0.000 |
y |
0.000 |
-33.092 |
0.000 |
z |
0.000 |
0.000 |
-43.172 |
|
Traceless |
| x | y | z |
x |
5.040 |
0.000 |
0.000 |
y |
0.000 |
5.040 |
0.000 |
z |
0.000 |
0.000 |
-10.080 |
|
Polar |
3z2-r2 | -20.159 |
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 |
9.481 |
0.000 |
0.000 |
y |
0.000 |
9.481 |
0.000 |
z |
0.000 |
0.000 |
15.721 |
<r2> (average value of r
2) Å
2
<r2> |
128.079 |
(<r2>)1/2 |
11.317 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -4156.554759 |
Energy at 298.15K | |
HF Energy | -4156.554759 |
Nuclear repulsion energy | 212.070307 |
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 mPW1PW91/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.316 |
As2 |
0.000 |
0.000 |
1.236 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5527 |
As2 | 2.5527 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.228 |
|
|
|
2 |
As |
-0.228 |
|
|
|
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 |
-1.091 |
1.091 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.942 |
0.000 |
0.000 |
y |
0.000 |
-29.042 |
0.000 |
z |
0.000 |
0.000 |
-42.812 |
|
Traceless |
| x | y | z |
x |
-2.015 |
0.000 |
0.000 |
y |
0.000 |
11.334 |
0.000 |
z |
0.000 |
0.000 |
-9.320 |
|
Polar |
3z2-r2 | -18.639 |
x2-y2 | -8.899 |
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 |
5.660 |
0.000 |
0.000 |
y |
0.000 |
-3.812 |
0.000 |
z |
0.000 |
0.000 |
16.198 |
<r2> (average value of r
2) Å
2
<r2> |
127.016 |
(<r2>)1/2 |
11.270 |