Title: | TSmajor_e_solv |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5596 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 47 H 44 Cl 3 Ir 1 N 3 O 1 |
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: | -3541.77029945 | Eh |
Zero-point correction | 0.800171 | Eh |
Thermal correction to Energy | 0.848280 | Eh |
Thermal correction to Enthalpy | 0.849224 | Eh |
Thermal correction to Gibbs Free Energy | 0.718030 | Eh |
Sum of electronic and zero-point Energies | -3540.970129 | Eh |
Sum of electronic and thermal Energies | -3540.922019 | Eh |
Sum of electronic and thermal Enthalpies | -3540.921075 | Eh |
Sum of electronic and thermal Free Energies | -3541.052269 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.9718 | -4.8275 | 4.7437 | 7.3918 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-347.6473 | -296.3819 | -330.7953 | 14.8256 | 18.2082 | -23.6448 |