GENERAL INFO
| Title: | TS6trans-7-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327960 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C50H74Cl3HfN2O7 |
| 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: | -4013.28992386 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4013.2899239 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.3331 | 8.4528 | -14.5078 | 22.7383 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -454.2404 | -450.7894 | -577.2902 | 2.7611 | -8.9625 | 56.8716 |
Report data
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