GENERAL INFO
| Title: | TS5trans-12-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327968 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Fjermestad, Torstein |
| Formula: | C38H54Cl3HfN2O5 |
| 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: | -3394.07975467 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3394.0797547 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.3083 | -13.9260 | -7.9712 | 21.4988 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -371.5191 | -411.5706 | -352.9430 | 27.3453 | 2.5960 | -8.0819 |
Report data
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