Jump to
S2C1
Energy calculated at HF/3-21G
| hartrees |
Energy at 0K | -4137.289101 |
Energy at 298.15K | |
HF Energy | -4137.289101 |
Nuclear repulsion energy | 201.983602 |
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 HF/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.382 |
As2 |
0.000 |
0.000 |
1.298 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6802 |
As2 | 2.6802 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.371 |
|
|
|
2 |
As |
-0.371 |
|
|
|
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 |
-2.235 |
2.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.682 |
0.000 |
0.000 |
y |
0.000 |
-33.682 |
0.000 |
z |
0.000 |
0.000 |
-46.200 |
|
Traceless |
| x | y | z |
x |
6.259 |
0.000 |
0.000 |
y |
0.000 |
6.259 |
0.000 |
z |
0.000 |
0.000 |
-12.518 |
|
Polar |
3z2-r2 | -25.037 |
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 |
10.184 |
0.000 |
0.000 |
y |
0.000 |
10.184 |
0.000 |
z |
0.000 |
0.000 |
16.698 |
<r2> (average value of r
2) Å
2
<r2> |
138.463 |
(<r2>)1/2 |
11.767 |
Jump to
S1C1
Energy calculated at HF/3-21G
| hartrees |
Energy at 0K | -4137.227993 |
Energy at 298.15K | |
HF Energy | -4137.227993 |
Nuclear repulsion energy | 205.069148 |
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 HF/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.361 |
As2 |
0.000 |
0.000 |
1.279 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6398 |
As2 | 2.6398 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.336 |
|
|
|
2 |
As |
-0.336 |
|
|
|
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 |
-1.743 |
1.743 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.644 |
0.000 |
0.000 |
y |
0.000 |
-29.619 |
0.000 |
z |
0.000 |
0.000 |
-45.805 |
|
Traceless |
| x | y | z |
x |
-0.932 |
0.000 |
0.000 |
y |
0.000 |
12.605 |
0.000 |
z |
0.000 |
0.000 |
-11.673 |
|
Polar |
3z2-r2 | -23.346 |
x2-y2 | -9.024 |
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 |
6.330 |
0.000 |
0.000 |
y |
0.000 |
11.467 |
0.000 |
z |
0.000 |
0.000 |
16.636 |
<r2> (average value of r
2) Å
2
<r2> |
135.139 |
(<r2>)1/2 |
11.625 |