Title: | /Cl_system i4-Cl-t-freq |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42538 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Lopez Resano, Sara |
Formula: | C36H34ClCuN10O3S |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
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: | -3220.01997259 | Eh |
Zero-point correction | 0.666069 | Eh |
Thermal correction to Energy | 0.713246 | Eh |
Thermal correction to Enthalpy | 0.714191 | Eh |
Thermal correction to Gibbs Free Energy | 0.578554 | Eh |
Sum of electronic and zero-point Energies | -3219.353903 | Eh |
Sum of electronic and thermal Energies | -3219.306726 | Eh |
Sum of electronic and thermal Enthalpies | -3219.305782 | Eh |
Sum of electronic and thermal Free Energies | -3219.441418 | Eh |
X | Y | Z | Total |
---|---|---|---|
-13.4873 | -4.3217 | -3.0351 | 14.4844 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-344.4973 | -287.2155 | -274.8023 | 21.1748 | -19.9534 | -22.8130 |