Title: | system_B_I |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/815 |
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: | -3754.00907775 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3754.0090777 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.3129 | 2.8373 | 14.0368 | 15.2744 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-221.8969 | -422.2029 | 35.1362 | 71.6414 | -213.0659 | -102.1679 |