Jump to
S2C1
Energy calculated at ROHF/TZVP
| hartrees |
Energy at 0K | -4157.440979 |
Energy at 298.15K | |
HF Energy | -4157.440979 |
Nuclear repulsion energy | 209.574794 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.332 |
As2 |
0.000 |
0.000 |
1.251 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5831 |
As2 | 2.5831 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.324 |
|
|
|
2 |
As |
-0.324 |
|
|
|
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 |
-1.714 |
1.714 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.315 |
0.000 |
0.000 |
y |
0.000 |
-33.315 |
0.000 |
z |
0.000 |
0.000 |
-43.388 |
|
Traceless |
| x | y | z |
x |
5.037 |
0.000 |
0.000 |
y |
0.000 |
5.037 |
0.000 |
z |
0.000 |
0.000 |
-10.073 |
|
Polar |
3z2-r2 | -20.146 |
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> |
129.557 |
(<r2>)1/2 |
11.382 |
Jump to
S1C1
Energy calculated at ROHF/TZVP
| hartrees |
Energy at 0K | -4157.383150 |
Energy at 298.15K | |
HF Energy | -4157.383150 |
Nuclear repulsion energy | 210.909329 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.323 |
As2 |
0.000 |
0.000 |
1.243 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5667 |
As2 | 2.5667 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.280 |
|
|
|
2 |
As |
-0.280 |
|
|
|
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 |
-1.324 |
1.324 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.274 |
0.000 |
0.000 |
y |
0.000 |
-38.193 |
0.000 |
z |
0.000 |
0.000 |
-43.084 |
|
Traceless |
| x | y | z |
x |
11.365 |
0.000 |
0.000 |
y |
0.000 |
-2.015 |
0.000 |
z |
0.000 |
0.000 |
-9.350 |
|
Polar |
3z2-r2 | -18.700 |
x2-y2 | 8.920 |
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> |
128.323 |
(<r2>)1/2 |
11.328 |