Title: | //b3lyp_molsimps Ru_31a_15//b3lyp_molsimps/Ru_31a_15 VAC//b3lyp_molsimps/Ru_31a_15/VAC LS Ru_31a_15_VAC_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196164 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H19N5O3Ru |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 1 |
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: | -1633.82444562 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1633.8244456 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.6418 | 12.1954 | 5.4494 | 13.4580 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-114.8174 | -259.0477 | -186.6594 | -3.4306 | -8.4854 | 5.1065 |