GENERAL INFO
| Title: | i6H20 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61727 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C78H76BCuF24N3O6P |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6590.66024688 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6590.6602469 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 36.8113 | -27.3512 | -7.6858 | 46.4998 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1795.2119 | -761.8305 | -806.8329 | 480.9650 | 497.4137 | -302.9463 |
Report data
This HTML file
