Title: | system_P_isopentenyl_rotation_TS-3 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/786 |
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: | -3904.41551432 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3904.4155143 | Eh |
X | Y | Z | Total |
---|---|---|---|
-17.4409 | -1.8716 | 16.9798 | 24.4131 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-59.6246 | -398.6623 | 157.6040 | 228.1101 | -414.7523 | -185.2395 |