Title: | //m06l_molsimps Ru_31a_4_//m06l_molsimps/Ru_31a_4_ VAC//m06l_molsimps/Ru_31a_4_/VAC LS Ru_31a_4_VAC_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196314 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C33H25N5Ru |
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: | -1639.97672113 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1639.9767211 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.8177 | -4.0995 | 1.2690 | 5.1338 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-126.5252 | -163.5241 | -156.1829 | -11.0383 | 14.8847 | 10.7487 |