Title: | system_P_isopentenyl_rotation_V-b-radical |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/780 |
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: | -3904.42700888 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3904.4270089 | Eh |
X | Y | Z | Total |
---|---|---|---|
-16.0605 | -5.8839 | 17.7096 | 24.6209 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.8469 | -310.4938 | 166.0983 | 241.7996 | -390.9026 | -250.8821 |