Title: | Ms_c2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19873 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 26 H 38 B 1 Cu 1 F 1 N 7 O 2 S 1 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Toluene |
Eps= 2.374100 | |
Eps(inf)= 2.238315 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2267.09962303 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2267.099623 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0888 | 0.1964 | 4.0416 | 4.5537 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-209.3526 | -238.7752 | -236.6760 | 13.9755 | -23.9400 | -5.2565 |