Title: | 12-RhI |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9188 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 5 H 5 Rh 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | o-Xylene |
Eps= 2.545400 | |
Eps(inf)= 2.266530 |
Energy | Value | Units |
---|---|---|
SCF Done: | -303.048678591 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7806 | -0.8982 | -0.7383 | 1.4005 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-43.4663 | -52.0625 | -47.2328 | 2.2296 | 1.4156 | -2.1883 |
Energy | Value | Units |
---|---|---|
SCF Done: | -303.048678591 | Eh |
Zero-point correction | 0.079736 | Eh |
Thermal correction to Energy | 0.085126 | Eh |
Thermal correction to Enthalpy | 0.086070 | Eh |
Thermal correction to Gibbs Free Energy | 0.049736 | Eh |
Sum of electronic and zero-point Energies | -302.968943 | Eh |
Sum of electronic and thermal Energies | -302.963553 | Eh |
Sum of electronic and thermal Enthalpies | -302.962609 | Eh |
Sum of electronic and thermal Free Energies | -302.998943 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7806 | -0.8982 | -0.7383 | 1.4005 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-43.4663 | -52.0625 | -47.2328 | 2.2296 | 1.4156 | -2.1883 |