Title: | system_P_y224a_TS-rot |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/774 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Miłaczewska, Anna |
Formula: | C48H72FeN10O12 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 5 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 4.000000 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3447.58722844 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3447.5872284 | Eh |
X | Y | Z | Total |
---|---|---|---|
-16.4604 | -10.9928 | 19.9959 | 28.1358 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-45.4994 | -181.2353 | 306.2677 | 279.9265 | -453.8059 | -347.4388 |