Title: | 3 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1352 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Miłaczewska, Anna |
Formula: | C31H70FeN14O17 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 2 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: | -3393.67760974 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3393.6776097 | Eh |
X | Y | Z | Total |
---|---|---|---|
-37.4464 | 53.9449 | -24.7975 | 70.1941 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-46.0493 | 27.6538 | 22.9473 | -209.3608 | 67.1581 | -101.7983 |