Title: | TSminor_tbu_solv |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5608 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 43 H 40 Cl 3 Ir 1 N 3 O 1 S 2 |
Calculation type: | Single point Structure |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Methanol |
Eps= 32.613000 | |
Eps(inf)= 1.765709 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4183.32222225 | Eh |
Zero-point correction | 0.732806 | Eh |
Thermal correction to Energy | 0.780362 | Eh |
Thermal correction to Enthalpy | 0.781306 | Eh |
Thermal correction to Gibbs Free Energy | 0.652071 | Eh |
Sum of electronic and zero-point Energies | -4182.589416 | Eh |
Sum of electronic and thermal Energies | -4182.541860 | Eh |
Sum of electronic and thermal Enthalpies | -4182.540916 | Eh |
Sum of electronic and thermal Free Energies | -4182.670151 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.3910 | -5.6517 | 5.0121 | 8.2802 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-343.1525 | -313.5334 | -332.0405 | 9.0316 | 21.7810 | -5.3167 |