Title: | //m06l_molsimps/Co_3a1_1_ OH//m06l_molsimps/Co_3a1_1_/OH LS Co_3a1_1_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196772 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C31H24CoN7O |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 1 |
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: | -1799.03587659 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1799.0358766 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0344 | 7.0397 | 9.7563 | 12.2017 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-84.7134 | -119.0653 | -175.9406 | 4.2575 | 0.8273 | -1.1121 |