Jump to
S2C1
Energy calculated at QCISD/6-31G**
| | hartrees |
| Energy at 0K | -2111.124207 |
| Energy at 298.15K | |
| HF Energy | -2110.958544 |
| Nuclear repulsion energy | 55.785632 |
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 QCISD/6-31G**
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
0.288 |
| C2 |
0.000 |
0.000 |
-1.534 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G**
| | hartrees |
| Energy at 0K | -2111.094167 |
| Energy at 298.15K | -2111.092957 |
| HF Energy | -2110.842641 |
| Nuclear repulsion energy | 58.323918 |
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 QCISD/6-31G**
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
0.275 |
| C2 |
0.000 |
0.000 |
-1.467 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability