Title: | system_P_isopentenyl_rotation_TS-5b |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/784 |
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: | -3904.41693397 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3904.416934 | Eh |
X | Y | Z | Total |
---|---|---|---|
-15.5423 | -5.8808 | 16.3607 | 23.3200 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.6050 | -310.7639 | 130.2412 | 230.6362 | -371.2992 | -235.8418 |