GENERAL INFO
| Title: | M-8cis-TZ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327976 |
| 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: | -3205.63430159 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3205.6343016 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.0639 | -14.9267 | -18.4685 | 25.7910 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -345.8597 | -384.5191 | -319.5515 | 25.0245 | 17.7256 | -54.5240 |
Report data
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