GENERAL INFO
| Title: | /DCM/PhCO2Me PhCO2Me_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451739 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C8H8O2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -460.282035522 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -460.2820355 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9770 | -2.2415 | 0.4364 | 2.4839 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.6352 | -57.4831 | -59.5222 | -5.3368 | 0.5256 | 0.1905 |
Report data
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