GENERAL INFO
| Title: | M-5cis-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327980 |
| 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: | -3205.65403482 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3205.6540348 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.9999 | 0.4908 | -17.0004 | 17.7272 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -335.8529 | -349.8418 | -355.0056 | -9.1439 | -8.7103 | -27.0285 |
Report data
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