Title: | //m06l_molsimps/Co_3a1_24 VAC//m06l_molsimps/Co_3a1_24/VAC HS Co_3a1_24_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196761 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H17CoN4O2 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 4 |
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: | -1324.95721501 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1324.957215 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0026 | 13.8301 | -7.5952 | 15.7785 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.4590 | -144.8051 | -134.8363 | 0.0106 | -0.0017 | 33.9977 |