Title: | large_basis_TS-B-5-6-I_NiIMes2_ossts_PhI_t_ossts_bb |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13220 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Maseras, Feliu |
Formula: | C48H53IN4Ni |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2261.50730351 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2261.5073035 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0703 | 0.9753 | -6.1738 | 6.2508 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-319.2615 | -315.1575 | -331.8322 | 7.6752 | -6.7657 | 12.8269 |