Title: | TS3 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1351 |
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: | -3393.62146089 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3393.6214609 | Eh |
X | Y | Z | Total |
---|---|---|---|
-39.8073 | 58.2822 | -27.1555 | 75.6231 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-17.0690 | 91.6820 | 35.4811 | -252.4273 | 96.9952 | -128.1702 |