Title: | /Single_points Co-ppy-SCF3-t |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27791 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Lopez Resano, Sara |
Formula: | C22H23CoF3NS |
Calculation type: | Single point Structure |
Method(s): | UM06 - Grimme-D3 |
Charge / Multiplicity: | 0 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1749.39772194 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1749.3977219 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.7020 | -0.4981 | -7.6489 | 8.9924 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-180.3112 | -161.9638 | -172.9550 | 10.0354 | 13.9252 | -21.8978 |