Title: | //m06l_molsimps Ru_3a1_14//m06l_molsimps/Ru_3a1_14 VAC//m06l_molsimps/Ru_3a1_14/VAC LS Ru_3a1_14_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196326 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C31H21N5O3Ru |
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: | -1787.32879874 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1787.3287987 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1569 | 10.3956 | 1.8145 | 10.6160 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-163.5115 | -245.8063 | -216.6476 | -18.4946 | 16.7649 | 38.6469 |