Title: | //m06l_molsimps Ru_3a1_26//m06l_molsimps/Ru_3a1_26 OH//m06l_molsimps/Ru_3a1_26/OH LS Ru_3a1_26_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196333 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H17N4O5Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -1613.88621527 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1613.8862153 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5019 | 2.2757 | 3.1160 | 5.2108 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.3770 | -178.9385 | -253.6003 | 2.7513 | -2.8838 | 21.4641 |