GENERAL INFO
| Title: | M-3-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327988 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C31H44Cl3HfN2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2896.04975207 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2896.0497521 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -19.3695 | -19.7923 | -28.2392 | 39.5520 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -357.1517 | -358.2721 | -425.4118 | -79.8239 | -141.9287 | -154.2693 |
Report data
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