Title: | system_P_TS-5a |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/797 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Miłaczewska, Anna |
Formula: | C54H76FeN10O15 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 7 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 4.000000 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3904.41135308 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3904.4113531 | Eh |
X | Y | Z | Total |
---|---|---|---|
-15.6646 | -5.6476 | 16.4560 | 23.4110 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.3149 | -315.4627 | 134.6026 | 229.8223 | -377.6139 | -237.6991 |