Jump to
S2C1
Energy calculated at M06-2X/6-311G*
| hartrees |
Energy at 0K | -4160.643519 |
Energy at 298.15K | |
HF Energy | -4160.643519 |
Nuclear repulsion energy | 210.496282 |
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 M06-2X/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.326 |
As2 |
0.000 |
0.000 |
1.246 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5718 |
As2 | 2.5718 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.213 |
|
|
|
2 |
As |
-0.213 |
|
|
|
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 |
-1.423 |
1.423 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.415 |
0.000 |
0.000 |
y |
0.000 |
-33.415 |
0.000 |
z |
0.000 |
0.000 |
-42.561 |
|
Traceless |
| x | y | z |
x |
4.573 |
0.000 |
0.000 |
y |
0.000 |
4.573 |
0.000 |
z |
0.000 |
0.000 |
-9.146 |
|
Polar |
3z2-r2 | -18.292 |
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 |
9.863 |
0.000 |
0.000 |
y |
0.000 |
9.863 |
0.000 |
z |
0.000 |
0.000 |
16.184 |
<r2> (average value of r
2) Å
2
<r2> |
128.495 |
(<r2>)1/2 |
11.336 |
Jump to
S1C1
Energy calculated at M06-2X/6-311G*
| hartrees |
Energy at 0K | -4160.597202 |
Energy at 298.15K | |
HF Energy | -4160.597202 |
Nuclear repulsion energy | 210.765542 |
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 M06-2X/6-311G*
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 |
1.244 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5685 |
As2 | 2.5685 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.181 |
|
|
|
2 |
As |
-0.181 |
|
|
|
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 |
-1.128 |
1.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.542 |
0.000 |
0.000 |
y |
0.000 |
-38.300 |
0.000 |
z |
0.000 |
0.000 |
-42.162 |
|
Traceless |
| x | y | z |
x |
10.689 |
0.000 |
0.000 |
y |
0.000 |
-2.448 |
0.000 |
z |
0.000 |
0.000 |
-8.241 |
|
Polar |
3z2-r2 | -16.483 |
x2-y2 | 8.758 |
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 |
12.959 |
0.000 |
0.000 |
y |
0.000 |
7.497 |
0.000 |
z |
0.000 |
0.000 |
16.568 |
<r2> (average value of r
2) Å
2
<r2> |
128.353 |
(<r2>)1/2 |
11.329 |