Title: | system_P_y224a_P |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/778 |
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: | -3447.62947693 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3447.6294769 | Eh |
X | Y | Z | Total |
---|---|---|---|
-15.6613 | -9.0740 | 15.7131 | 23.9691 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.8959 | -206.8315 | 136.0473 | 252.7667 | -350.6207 | -251.5974 |