Title: | system_P_isopentenyl_rotation_TS-5d |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/783 |
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: | -3904.40582222 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3904.4058222 | Eh |
X | Y | Z | Total |
---|---|---|---|
-14.1472 | -5.0004 | 17.3518 | 22.9397 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.2173 | -326.7025 | 149.9943 | 212.0040 | -358.5488 | -239.2637 |