Title: | _IPrNi(I)Cl_ |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9003 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C27H36ClN2Ni |
Calculation type: | Single point Structure |
Method(s): | ONIOM wB97XD UFF - Grimme-D2 |
Charge / Multiplicity: | 0 2 0 2 0 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | 1,4-Dioxane |
Eps= 2.209900 | |
Eps(inf)= 2.023222 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1317.83890690 | Eh |
low model | 0.106998848440 | Eh |
high model | -1317.843072696120 | Eh |
low real | 0.121700512991 | Eh |
Oniom : Extrapolated energy | -1317.828371031569 | Eh |
Energy | Value | Units |
---|---|---|
HF | 0.1069988 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2900 | 10.5345 | -1.8501 | 10.9381 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-106.6157 | -128.6694 | -90.7268 | -15.2116 | 5.1304 | 6.1404 |