Title: | TpBr3CuN_t_v3_SP |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36516 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Pérez-Soto, Raúl |
Formula: | C16H8BBr9CuN7O2S |
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 | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -26380.0883161 | Eh |
Energy | Value | Units |
---|---|---|
HF | -26380.0883161 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5790 | -6.3499 | 0.9568 | 6.4477 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-302.6730 | -331.4626 | -338.6390 | 38.0625 | -4.6324 | 13.4738 |