Jump to
S2C1
Energy calculated at M06-2X/3-21G
| hartrees |
Energy at 0K | -4140.648625 |
Energy at 298.15K | |
HF Energy | -4140.648625 |
Nuclear repulsion energy | 206.740502 |
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/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.350 |
As2 |
0.000 |
0.000 |
1.268 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6185 |
As2 | 2.6185 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.272 |
|
|
|
2 |
As |
-0.272 |
|
|
|
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 |
-1.738 |
1.738 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.217 |
0.000 |
0.000 |
y |
0.000 |
-33.217 |
0.000 |
z |
0.000 |
0.000 |
-43.284 |
|
Traceless |
| x | y | z |
x |
5.034 |
0.000 |
0.000 |
y |
0.000 |
5.034 |
0.000 |
z |
0.000 |
0.000 |
-10.067 |
|
Polar |
3z2-r2 | -20.134 |
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 |
11.426 |
0.000 |
0.000 |
y |
0.000 |
11.426 |
0.000 |
z |
0.000 |
0.000 |
16.436 |
<r2> (average value of r
2) Å
2
<r2> |
132.439 |
(<r2>)1/2 |
11.508 |
Jump to
S1C1
Energy calculated at M06-2X/3-21G
| hartrees |
Energy at 0K | -4140.606072 |
Energy at 298.15K | |
HF Energy | -4140.606072 |
Nuclear repulsion energy | 207.896245 |
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/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.343 |
As2 |
0.000 |
0.000 |
1.261 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6039 |
As2 | 2.6039 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.236 |
|
|
|
2 |
As |
-0.236 |
|
|
|
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 |
-1.221 |
1.221 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.110 |
0.000 |
0.000 |
y |
0.000 |
-38.180 |
0.000 |
z |
0.000 |
0.000 |
-42.890 |
|
Traceless |
| x | y | z |
x |
11.425 |
0.000 |
0.000 |
y |
0.000 |
-2.180 |
0.000 |
z |
0.000 |
0.000 |
-9.245 |
|
Polar |
3z2-r2 | -18.490 |
x2-y2 | 9.070 |
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 |
53.658 |
0.000 |
0.000 |
y |
0.000 |
6.035 |
0.000 |
z |
0.000 |
0.000 |
16.784 |
<r2> (average value of r
2) Å
2
<r2> |
131.320 |
(<r2>)1/2 |
11.460 |