GENERAL INFO
| Title: | TSa56H2O_ccpVTZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61750 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C18H21NO4 |
| 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: | -1054.23707163 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1054.2370716 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3341 | -4.5779 | 5.9579 | 7.6311 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.5938 | -121.7758 | -122.5993 | -17.0213 | -2.4022 | -6.1111 |
Report data
This HTML file
