Title: | //m06l_molsimps Cr_3a1_3_//m06l_molsimps/Cr_3a1_3_ OOH//m06l_molsimps/Cr_3a1_3_/OOH HS Cr_3a1_3_OOH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196370 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H23CrN6O2 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 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: | -1645.80308501 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1645.803085 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4434 | -0.5474 | 11.8860 | 12.1469 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-89.2548 | -125.5859 | -163.2865 | -7.5997 | -0.4593 | -0.0563 |