Jump to
S2C1
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -4146.596067 |
| Energy at 298.15K | |
| HF Energy | -4146.455568 |
| Nuclear repulsion energy | 226.041725 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.198 |
| Ge2 |
0.000 |
0.000 |
-1.198 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.3952 |
Ge2 | 2.3952 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -4146.570323 |
| Energy at 298.15K | |
| HF Energy | -4146.413098 |
| Nuclear repulsion energy | 221.675593 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.219 |
| Ge2 |
0.000 |
0.000 |
-1.219 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.4383 |
Ge2 | 2.4383 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability