Title: | //m06l_molsimps Ru_31a_6_//m06l_molsimps/Ru_31a_6_ VAC//m06l_molsimps/Ru_31a_6_/VAC LS Ru_31a_6_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196446 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H21N5Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 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: | -1332.71477163 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1332.7147716 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2362 | 0.2700 | 0.0811 | 0.3678 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-97.6984 | -104.9664 | -151.2902 | 3.6958 | -1.3543 | -3.2488 |