GENERAL INFO
| Title: | TSp-gly2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/40359 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C22H34N4O9Pd |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1883.24768615 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1883.2476862 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -22.0644 | -8.1457 | 10.5506 | 25.7780 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -158.9619 | -245.7177 | -228.7756 | 28.1389 | 10.4378 | 11.0818 |
Report data
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