Title: | /1Fe_E_Cl/E_h2o_oh_iii/LS 1Fe_OH-LS-axial_E-Cl |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194453 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C14H26ClFeN4O2 |
Calculation type: | Geometry optimization Minimum |
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: | -1502.08146898 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.9520 | 6.8621 | 1.1811 | 11.3411 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.8613 | -106.8568 | -108.2310 | -9.2356 | -1.2362 | -6.9119 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1502.08146898 | Eh |
Zero-point correction | 0.416773 | Eh |
Thermal correction to Energy | 0.438257 | Eh |
Thermal correction to Enthalpy | 0.439201 | Eh |
Thermal correction to Gibbs Free Energy | 0.369384 | Eh |
Sum of electronic and zero-point Energies | -1501.664696 | Eh |
Sum of electronic and thermal Energies | -1501.643212 | Eh |
Sum of electronic and thermal Enthalpies | -1501.642268 | Eh |
Sum of electronic and thermal Free Energies | -1501.712085 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.9520 | 6.8621 | 1.1811 | 11.3411 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.8613 | -106.8568 | -108.2310 | -9.2356 | -1.2362 | -6.9119 |