GENERAL INFO
| Title: | SP_smC-E |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/60541 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C17H18O4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -959.789794715 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -959.7897947 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0487 | 0.7875 | -1.0414 | 2.4294 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.3147 | -117.6142 | -131.7665 | -1.0640 | 1.8837 | -8.1104 |
Report data
This HTML file
