Title: | I1-Ag |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/18033 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Mudarra, Ángel Luís |
Formula: | C2F6Ag |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
Temperature | 323.000 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
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: | -822.226609320 | Eh |
X | Y | Z | Total |
---|---|---|---|
-18.9672 | -56.3171 | -8.9786 | 60.0997 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-179.3540 | -728.0820 | -84.5474 | -222.3880 | -35.4240 | -105.2712 |
Energy | Value | Units |
---|---|---|
SCF Done: | -822.226609320 | Eh |
Zero-point correction | 0.024376 | Eh |
Thermal correction to Energy | 0.035708 | Eh |
Thermal correction to Enthalpy | 0.036731 | Eh |
Thermal correction to Gibbs Free Energy | -0.018616 | Eh |
Sum of electronic and zero-point Energies | -822.202233 | Eh |
Sum of electronic and thermal Energies | -822.190901 | Eh |
Sum of electronic and thermal Enthalpies | -822.189878 | Eh |
Sum of electronic and thermal Free Energies | -822.245225 | Eh |
X | Y | Z | Total |
---|---|---|---|
-18.9672 | -56.3171 | -8.9786 | 60.0997 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-179.3540 | -728.0820 | -84.5474 | -222.3880 | -35.4240 | -105.2712 |