Title: | /Cluster-Fe-MOF-74 HSE03-13-O-freq |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27513 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Morales-Vidal, Jordi |
Formula: | C41H30Fe3O15 |
Calculation type: | Single point Minimum |
Method(s): | UOHSE2PBE - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 13 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3080.74648537 | Eh |
Zero-point correction | 0.439378 | Eh |
Thermal correction to Energy | 0.467256 | Eh |
Thermal correction to Enthalpy | 0.468200 | Eh |
Thermal correction to Gibbs Free Energy | 0.380380 | Eh |
Sum of electronic and zero-point Energies | -3080.307108 | Eh |
Sum of electronic and thermal Energies | -3080.279229 | Eh |
Sum of electronic and thermal Enthalpies | -3080.278285 | Eh |
Sum of electronic and thermal Free Energies | -3080.366105 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.0963 | 3.2730 | 3.0600 | 7.5658 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-302.5769 | -329.5404 | -334.8112 | -15.5171 | -2.5691 | -19.0612 |