GENERAL INFO
| Title: | _1-2_transition_state_Optimization_and_Frequencies_part1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1882 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Serapian, Stefano |
| Formula: | C 32 H 26 N 2 O 3 |
| Calculation type: | Single point Structure |
| Method(s): | - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 0 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
