Title: | //m06l_molsimps Ru_3a1_9_//m06l_molsimps/Ru_3a1_9_ OH//m06l_molsimps/Ru_3a1_9_/OH LS Ru_3a1_9_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196366 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H20N5O3Ru |
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: | -1596.14845413 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1596.1484541 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.3511 | 5.8568 | 5.9588 | 9.0022 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.8287 | -194.1540 | -203.8456 | -15.4892 | -9.5861 | 19.3480 |