Title: | system_B_S-oxo |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/813 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Miłaczewska, Anna |
Formula: | C54H76FeN10O13 |
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: | -3753.99762850 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3753.9976285 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5170 | 0.3607 | 23.5095 | 23.7738 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-247.4765 | -390.5133 | 288.1564 | 90.0479 | -275.9999 | -179.2217 |