Title: | o2-_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66932 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -75.2981652749 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0004 | -0.0015 | -7.6204 | 7.6204 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.1476 | -14.1476 | -20.1926 | -0.0000 | -0.0003 | -0.0012 |
Energy | Value | Units |
---|---|---|
SCF Done: | -75.2981652749 | Eh |
Zero-point correction | 0.000000 | Eh |
Thermal correction to Energy | 0.001416 | Eh |
Thermal correction to Enthalpy | 0.002360 | Eh |
Thermal correction to Gibbs Free Energy | -0.013915 | Eh |
Sum of electronic and zero-point Energies | -75.298165 | Eh |
Sum of electronic and thermal Energies | -75.296749 | Eh |
Sum of electronic and thermal Enthalpies | -75.295805 | Eh |
Sum of electronic and thermal Free Energies | -75.312080 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0004 | -0.0015 | -7.6204 | 7.6204 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.1476 | -14.1476 | -20.1926 | -0.0000 | -0.0003 | -0.0012 |