GENERAL INFO
| Title: | i5enol |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61733 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C156H140B2Cu2F48N6O6P2 |
| 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: | -12722.8262283 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -12722.8262283 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.8329 | -22.6014 | 35.8767 | 44.0225 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1653.8716 | -1863.6554 | -1248.2055 | 543.3023 | -235.7143 | -793.9147 |
Report data
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