Title: | system_B_TS-1c |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/812 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Miłaczewska, Anna |
Formula: | C54H76FeN10O13 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 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: | -3753.97292017 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3753.9729202 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.0455 | -0.8986 | 20.5809 | 20.9940 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-244.0938 | -376.7608 | 211.9663 | 107.2872 | -256.8933 | -188.2141 |