Title: | 2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1354 |
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: | -3393.61718557 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3393.6171856 | Eh |
X | Y | Z | Total |
---|---|---|---|
-33.6486 | 54.4461 | -28.8847 | 70.2206 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.7411 | 77.5733 | 58.9362 | -170.6908 | 70.8622 | -107.7846 |