Jump to
S2C1
Energy calculated at MP3=FULL/6-31+G**
| | hartrees |
| Energy at 0K | -4146.688906 |
| Energy at 298.15K | -4146.688662 |
| HF Energy | -4146.486570 |
| Nuclear repulsion energy | 226.317721 |
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/6-31+G**
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.197 |
| Ge2 |
0.000 |
0.000 |
-1.197 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.3943 |
Ge2 | 2.3943 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/6-31+G**
| | hartrees |
| Energy at 0K | -4146.663425 |
| Energy at 298.15K | -4146.663160 |
| HF Energy | -4146.445067 |
| Nuclear repulsion energy | 222.213559 |
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/6-31+G**
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.218 |
| Ge2 |
0.000 |
0.000 |
-1.218 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.4364 |
Ge2 | 2.4364 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability