Jump to
S2C1
Energy calculated at MP2=FULL/6-31G
| hartrees |
Energy at 0K | -4153.033974 |
Energy at 298.15K | |
HF Energy | -4152.962712 |
Nuclear repulsion energy | 208.404721 |
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 MP2=FULL/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.339 |
As2 |
0.000 |
0.000 |
1.258 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5976 |
As2 | 2.5976 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G
| hartrees |
Energy at 0K | -4152.984250 |
Energy at 298.15K | |
HF Energy | -4152.901764 |
Nuclear repulsion energy | 209.675709 |
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 MP2=FULL/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.331 |
As2 |
0.000 |
0.000 |
1.251 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5818 |
As2 | 2.5818 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability