Title: | //m06l_molsimps Ru_oct_desorbed_4_//m06l_molsimps/Ru_oct_desorbed_4_ OH//m06l_molsimps/Ru_oct_desorbed_4_/OH LS Ru_oct_desorbed_4_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196606 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H21N4O5Ru |
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: | -1844.95756864 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1844.9575686 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6163 | 7.6859 | 16.6958 | 18.3903 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-150.5114 | -201.9441 | -276.8577 | 3.0221 | 2.4574 | 60.1688 |