GENERAL INFO
| Title: | cat_3H2O_7H2O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61745 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C46H64CuN3O6P |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2943.76058747 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2943.7605875 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -54.2356 | -4.3794 | 45.4361 | 70.8881 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 299.4240 | -293.0264 | 138.9657 | 41.6106 | -515.3223 | -46.9998 |
Report data
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