GENERAL INFO
| Title: | M-5trans-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327970 |
| 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: | -3205.66527750 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3205.6652775 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.3751 | -9.0645 | -7.3551 | 15.6175 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -331.0250 | -378.0440 | -327.3061 | 10.8677 | -4.1601 | -9.7786 |
Report data
This HTML file
