Title: | system_P_y224a_S-oxo |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/777 |
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: | -3447.60261769 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3447.6026177 | Eh |
X | Y | Z | Total |
---|---|---|---|
-15.1104 | -11.1617 | 15.0345 | 24.0613 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.3905 | -183.3140 | 118.8953 | 258.2361 | -324.1564 | -280.7655 |