Title: | I13-Cu |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/18049 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Mudarra, Ángel Luís |
Formula: | C4H7CuF3NO |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06 |
Temperature | 323.000 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | n,n-DiMethylFormamide |
Eps= 37.219000 | |
Eps(inf)= 2.046330 |
Energy | Value | Units |
---|---|---|
SCF Done: | -783.090432082 | Eh |
X | Y | Z | Total |
---|---|---|---|
34.0496 | 60.1208 | 8.4952 | 69.6136 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
165.9727 | 694.9139 | -46.9860 | 427.1479 | 62.6673 | 108.0295 |
Energy | Value | Units |
---|---|---|
SCF Done: | -783.090432082 | Eh |
Zero-point correction | 0.116876 | Eh |
Thermal correction to Energy | 0.131067 | Eh |
Thermal correction to Enthalpy | 0.132090 | Eh |
Thermal correction to Gibbs Free Energy | 0.069574 | Eh |
Sum of electronic and zero-point Energies | -782.973556 | Eh |
Sum of electronic and thermal Energies | -782.959365 | Eh |
Sum of electronic and thermal Enthalpies | -782.958342 | Eh |
Sum of electronic and thermal Free Energies | -783.020858 | Eh |
X | Y | Z | Total |
---|---|---|---|
34.0496 | 60.1208 | 8.4952 | 69.6136 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
165.9727 | 694.9138 | -46.9860 | 427.1479 | 62.6673 | 108.0295 |