GENERAL INFO
| Title: | TS7-14cis-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327946 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C44H64Cl3HfN2O6 |
| 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: | -3703.69033908 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3703.6903391 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 22.9962 | -8.3866 | -8.4265 | 25.8875 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -466.0937 | -458.2527 | -391.3496 | 35.0495 | 12.2636 | 0.4176 |
Report data
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