Title: | /1Fe/E_o_oh_v 1Fe_O_othersiteb |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194427 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C14H25FeN4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 4 |
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: | -1041.17418752 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5758 | 0.3723 | 7.9107 | 8.6894 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.7513 | -88.8721 | -114.5765 | 3.7010 | 2.5340 | 5.1111 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1041.17418752 | Eh |
Zero-point correction | 0.400638 | Eh |
Thermal correction to Energy | 0.418963 | Eh |
Thermal correction to Enthalpy | 0.419907 | Eh |
Thermal correction to Gibbs Free Energy | 0.356416 | Eh |
Sum of electronic and zero-point Energies | -1040.773550 | Eh |
Sum of electronic and thermal Energies | -1040.755225 | Eh |
Sum of electronic and thermal Enthalpies | -1040.754280 | Eh |
Sum of electronic and thermal Free Energies | -1040.817772 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5758 | 0.3723 | 7.9108 | 8.6894 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.7513 | -88.8721 | -114.5765 | 3.7010 | 2.5339 | 5.1112 |