GENERAL INFO
| Title: | TS10-5trans-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327972 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C37H54Cl3HfN2O3 |
| 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: | -3205.61684306 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3205.6168431 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 24.7839 | 3.2401 | -14.2177 | 28.7556 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -463.1657 | -341.0764 | -330.2485 | -8.0974 | 73.2104 | -20.4805 |
Report data
This HTML file
