Title: | 4 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1350 |
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: | -3393.68595338 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3393.6859534 | Eh |
X | Y | Z | Total |
---|---|---|---|
-44.2850 | 59.0970 | -19.3421 | 76.3396 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
37.2714 | 83.8770 | -41.6784 | -289.1865 | 45.9504 | -86.3979 |