Jump to
S2C1
Energy calculated at MP2/6-31G*
| | hartrees |
| Energy at 0K | -4146.572308 |
| Energy at 298.15K | -4146.572057 |
| HF Energy | -4146.455817 |
| Nuclear repulsion energy | 226.769279 |
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 MP2/6-31G*
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.194 |
| Ge2 |
0.000 |
0.000 |
-1.194 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.3882 |
Ge2 | 2.3882 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-31G*
| | hartrees |
| Energy at 0K | -4146.544366 |
| Energy at 298.15K | -4146.544088 |
| HF Energy | -4146.413281 |
| Nuclear repulsion energy | 222.140002 |
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 MP2/6-31G*
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.217 |
| Ge2 |
0.000 |
0.000 |
-1.217 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.4333 |
Ge2 | 2.4333 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability