Title: | //b3lyp_molsimps Ru_31a_2_//b3lyp_molsimps/Ru_31a_2_ OOH//b3lyp_molsimps/Ru_31a_2_/OOH LS Ru_31a_2_OOH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196126 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C32H25N6O2Ru |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 2 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1807.08744964 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1807.0874496 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.1096 | 4.3781 | -1.0132 | 9.2715 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-109.6865 | -188.9385 | -146.8811 | 40.3698 | -12.3606 | 17.5789 |