GENERAL INFO
| Title: | /Gas_Opt/B3LYP/CC/SOLV SOLV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/18008 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 7 H 12 O 3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | 1-Hexanol |
| Eps= 12.510000 | |
| Eps(inf)= 2.010157 |
