GENERAL INFO
| Title: | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Freq/OPT2_FAIL OPT2_FAIL |
| Browse item: | https://www.iochem-bd.org:443/handle/10/721 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan: Institute of Chemical Research of Catalonia |
| Formula: | C 31 H 36 Al 1 N 1 O 7 |
| Calculation type: | Single point Structure |
| Method(s): | - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Butanone |
| Eps= 18.246000 | |
| Eps(inf)= 1.901089 |
