Title: | system_P_isopentenyl_rotation_S-O2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/787 |
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: | -3904.41516738 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3904.4151674 | Eh |
X | Y | Z | Total |
---|---|---|---|
-17.1662 | -1.7170 | 16.4916 | 23.8663 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.9883 | -403.7582 | 143.8047 | 222.8157 | -408.2063 | -176.8794 |