Title: | Fe-14-OH-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193533 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C 16 H 25 Fe 1 N 4 O 2 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1117.52081891 | Eh |
Zero-point correction | 0.411581 | Eh |
Thermal correction to Energy | 0.433511 | Eh |
Thermal correction to Enthalpy | 0.434455 | Eh |
Thermal correction to Gibbs Free Energy | 0.363220 | Eh |
Sum of electronic and zero-point Energies | -1117.109238 | Eh |
Sum of electronic and thermal Energies | -1117.087308 | Eh |
Sum of electronic and thermal Enthalpies | -1117.086364 | Eh |
Sum of electronic and thermal Free Energies | -1117.157598 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5150 | -4.1687 | 2.1478 | 5.3213 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.2226 | -107.7984 | -105.2463 | 1.8713 | 5.7797 | 10.9717 |