Title: | system_P_isopentenyl_rotation_F-O2-allyl |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/789 |
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: | -3904.44102512 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3904.4410251 | Eh |
X | Y | Z | Total |
---|---|---|---|
-16.3448 | -6.0519 | 13.3191 | 21.9357 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.3888 | -315.5342 | 44.3124 | 241.6363 | -354.9871 | -197.7304 |