Title: | 2a-RC |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3671 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Besalú-Sala, Pau |
Formula: | C22H35FeN5O |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06L |
Temperature | 213.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2470.68824498 | Eh |
X | Y | Z | Total |
---|---|---|---|
14.8451 | 3.1873 | 3.1834 | 15.5136 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.7502 | -122.4405 | -133.5297 | -27.0779 | -16.8002 | -6.2390 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2470.68824498 | Eh |
Zero-point correction | 0.555211 | Eh |
Thermal correction to Energy | 0.571117 | Eh |
Thermal correction to Enthalpy | 0.571792 | Eh |
Thermal correction to Gibbs Free Energy | 0.517839 | Eh |
Sum of electronic and zero-point Energies | -2470.133034 | Eh |
Sum of electronic and thermal Energies | -2470.117128 | Eh |
Sum of electronic and thermal Enthalpies | -2470.116453 | Eh |
Sum of electronic and thermal Free Energies | -2470.170406 | Eh |
X | Y | Z | Total |
---|---|---|---|
14.8451 | 3.1873 | 3.1834 | 15.5135 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.7499 | -122.4403 | -133.5296 | -27.0781 | -16.8002 | -6.2390 |