Title: | //m06l_molsimps Mn_31a_18//m06l_molsimps/Mn_31a_18 VAC//m06l_molsimps/Mn_31a_18/VAC HS Mn_31a_18_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196683 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H18MnN4O3 |
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: | -1474.15455318 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1474.1545532 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.0810 | 10.5527 | 3.6001 | 12.7003 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-106.8287 | -235.7247 | -162.9807 | 17.8119 | 0.0595 | 0.7354 |