Title: | //m06l_molsimps Ru_31a_30//m06l_molsimps/Ru_31a_30 VAC//m06l_molsimps/Ru_31a_30/VAC LS Ru_31a_30_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196395 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C17H13N3O4Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
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: | -1214.77240551 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1214.7724055 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.3007 | 4.7949 | -0.1842 | 9.5879 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-106.3724 | -130.7061 | -213.6670 | 5.2677 | 1.4011 | -19.5718 |