Jump to
S2C1
Energy calculated at ROHF/6-31G**
| hartrees |
Energy at 0K | -4153.211613 |
Energy at 298.15K | |
HF Energy | -4153.211613 |
Nuclear repulsion energy | 215.024376 |
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 ROHF/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.298 |
As2 |
0.000 |
0.000 |
1.219 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5176 |
As2 | 2.5176 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.189 |
|
|
|
2 |
As |
-0.189 |
|
|
|
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 |
-1.042 |
1.042 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.338 |
0.000 |
0.000 |
y |
0.000 |
-33.338 |
0.000 |
z |
0.000 |
0.000 |
-43.513 |
|
Traceless |
| x | y | z |
x |
5.087 |
0.000 |
0.000 |
y |
0.000 |
5.087 |
0.000 |
z |
0.000 |
0.000 |
-10.174 |
|
Polar |
3z2-r2 | -20.348 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
124.255 |
(<r2>)1/2 |
11.147 |
Jump to
S1C1
Energy calculated at ROHF/6-31G**
| hartrees |
Energy at 0K | -4153.152998 |
Energy at 298.15K | |
HF Energy | -4153.152998 |
Nuclear repulsion energy | 216.224247 |
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 ROHF/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.291 |
As2 |
0.000 |
0.000 |
1.213 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5036 |
As2 | 2.5036 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.134 |
|
|
|
2 |
As |
-0.134 |
|
|
|
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 |
-0.615 |
0.615 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.359 |
0.000 |
0.000 |
y |
0.000 |
-38.068 |
0.000 |
z |
0.000 |
0.000 |
-43.142 |
|
Traceless |
| x | y | z |
x |
11.246 |
0.000 |
0.000 |
y |
0.000 |
-1.817 |
0.000 |
z |
0.000 |
0.000 |
-9.429 |
|
Polar |
3z2-r2 | -18.857 |
x2-y2 | 8.709 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
123.213 |
(<r2>)1/2 |
11.100 |