Jump to
S2C1
Energy calculated at MP4=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -4157.943006 |
Energy at 298.15K | -4157.941272 |
HF Energy | -4157.529957 |
Nuclear repulsion energy | 216.441196 |
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 MP4=FULL/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.290 |
As2 |
0.000 |
0.000 |
1.211 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5011 |
As2 | 2.5011 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -4157.901729 |
Energy at 298.15K | -4157.900008 |
HF Energy | -4157.468165 |
Nuclear repulsion energy | 217.532786 |
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 MP4=FULL/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.283 |
As2 |
0.000 |
0.000 |
1.205 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4885 |
As2 | 2.4885 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability