GENERAL INFO
| Title: | i7H2O |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61739 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C18H17NO2 |
| 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: | -901.079111862 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -901.0791119 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.1221 | -0.8515 | -1.9506 | 4.6391 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -181.5502 | -101.3373 | -135.8020 | -11.8022 | 44.0591 | 4.5073 |
Report data
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