Title: | TS1B |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1344 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Miłaczewska, Anna |
Formula: | C31H69FeN14O17 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 1 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: | -3393.16297483 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3393.1629748 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.1485 | 37.5096 | 0.0937 | 38.1848 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-231.5077 | -30.5673 | -166.0847 | -75.0353 | -99.5835 | -24.9514 |