Title: | B4c |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79277 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | García-Padilla, Eduardo |
Formula: | Cu14 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2746.62036504 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0303 | 0.0374 | -0.0199 | 0.0521 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-184.3895 | -180.3698 | -178.3078 | -0.0121 | -0.2204 | 3.6892 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2746.62036504 | Eh |
Zero-point correction | 0.001550 | Eh |
Thermal correction to Energy | 0.008645 | Eh |
Thermal correction to Enthalpy | 0.009589 | Eh |
Thermal correction to Gibbs Free Energy | -0.039062 | Eh |
Sum of electronic and zero-point Energies | -2746.618815 | Eh |
Sum of electronic and thermal Energies | -2746.611720 | Eh |
Sum of electronic and thermal Enthalpies | -2746.610776 | Eh |
Sum of electronic and thermal Free Energies | -2746.659427 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0303 | 0.0374 | -0.0199 | 0.0521 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-184.3895 | -180.3698 | -178.3077 | -0.0121 | -0.2204 | 3.6892 |