Title: | system_P_I |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/808 |
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: | -3754.02487887 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3754.0248789 | Eh |
X | Y | Z | Total |
---|---|---|---|
-20.6151 | -6.2480 | 12.7935 | 25.0539 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.5572 | -289.6750 | 54.0048 | 260.2057 | -413.1874 | -222.6205 |