Jump to
S2C1
Energy calculated at MP3=FULL/6-31G*
| | hartrees |
| Energy at 0K | -4146.656305 |
| Energy at 298.15K | -4146.656058 |
| HF Energy | -4146.455988 |
| Nuclear repulsion energy | 227.320182 |
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 MP3=FULL/6-31G*
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.192 |
| Ge2 |
0.000 |
0.000 |
-1.192 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.3838 |
Ge2 | 2.3838 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/6-31G*
| | hartrees |
| Energy at 0K | -4146.630353 |
| Energy at 298.15K | -4146.630082 |
| HF Energy | -4146.413598 |
| Nuclear repulsion energy | 223.012616 |
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 MP3=FULL/6-31G*
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.213 |
| Ge2 |
0.000 |
0.000 |
-1.213 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.4261 |
Ge2 | 2.4261 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability