Title: | //m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 VAC//m06l_molsimps/Cr_32a_31/VAC HS//m06l_molsimps/Cr_32a_31/VAC/HS forw Cr_32a_31_VAC_HS-f_3e-1m06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196320 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C23H17CrN7 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 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: | -1356.07102618 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1356.0710262 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.2628 | 0.8882 | -1.4872 | 7.4665 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-108.0439 | -88.3278 | -139.0098 | -3.2182 | 12.1625 | 8.8899 |