Title: | //m06l_molsimps Ru_31a_19//m06l_molsimps/Ru_31a_19 VAC//m06l_molsimps/Ru_31a_19/VAC LS Ru_31a_19_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196377 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H19N6O2Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 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: | -1613.04129799 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1613.041298 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4294 | 6.5011 | 15.3402 | 16.6664 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-114.3458 | -159.7557 | -217.0448 | 14.2217 | -9.5874 | -27.9411 |