Title: | //m06l_molsimps Mn_oct_desorbed_5_//m06l_molsimps/Mn_oct_desorbed_5_ VAC Mn_pbp_5_VAC_HSbm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196557 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H18MnN4O4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 6 |
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: | -1625.60722698 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1625.607227 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8719 | 10.0788 | 3.6922 | 10.8958 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.1777 | -160.2822 | -266.1057 | -0.6691 | -1.4142 | 40.2580 |