Title: | /1Fe_E_Cl/E_h2o_h2o_ii 1Fe_H2o-HS-_E-Cl |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194458 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C14H27ClFeN4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 5 |
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: | -1502.70945499 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.5608 | -0.8310 | -1.5898 | 10.7121 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.4810 | -97.9904 | -121.9245 | 0.6966 | 3.3526 | -5.1245 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1502.70945499 | Eh |
Zero-point correction | 0.420769 | Eh |
Thermal correction to Energy | 0.445772 | Eh |
Thermal correction to Enthalpy | 0.446716 | Eh |
Thermal correction to Gibbs Free Energy | 0.366964 | Eh |
Sum of electronic and zero-point Energies | -1502.288686 | Eh |
Sum of electronic and thermal Energies | -1502.263683 | Eh |
Sum of electronic and thermal Enthalpies | -1502.262739 | Eh |
Sum of electronic and thermal Free Energies | -1502.342491 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.5608 | -0.8310 | -1.5898 | 10.7121 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.4810 | -97.9904 | -121.9245 | 0.6966 | 3.3526 | -5.1245 |