Title: | //m06l_molsimps Cr_oct_desorbed_5_ Cr_pbp_5_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196397 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H18CrN4O4 |
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: | -1607.96844728 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1607.9684473 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5063 | 0.0758 | 9.0840 | 9.2083 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-117.3707 | -272.8509 | -170.1178 | -0.7294 | 2.2871 | 0.3469 |