Title: | 4_prim |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1347 |
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: | -3393.70252351 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3393.7025235 | Eh |
X | Y | Z | Total |
---|---|---|---|
-37.2912 | 49.8313 | -27.3606 | 67.9882 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-12.9523 | -2.1900 | 41.9602 | -181.6718 | 59.5299 | -100.3387 |