Title: | //m06l_molsimps Cr_32a_33//m06l_molsimps/Cr_32a_33 VAC//m06l_molsimps/Cr_32a_33/VAC HS Cr_32a_33_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196443 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C22H14CrN6O3 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 5 |
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: | -1487.42746973 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1487.4274697 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.8509 | 10.1766 | 1.9603 | 11.0560 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-136.3854 | -231.5724 | -145.1545 | -6.7066 | -14.8566 | -0.0135 |