Title: | /TS/1Fe/ts_search 1Fe_O_othersite_ts-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194593 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C14H25FeN4O2 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 4 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1041.15389242 | Eh |
Zero-point correction | 0.394494 | Eh |
Thermal correction to Energy | 0.413697 | Eh |
Thermal correction to Enthalpy | 0.414641 | Eh |
Thermal correction to Gibbs Free Energy | 0.348722 | Eh |
Sum of electronic and zero-point Energies | -1040.759399 | Eh |
Sum of electronic and thermal Energies | -1040.740195 | Eh |
Sum of electronic and thermal Enthalpies | -1040.739251 | Eh |
Sum of electronic and thermal Free Energies | -1040.805171 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6515 | 2.6153 | 5.7679 | 7.3104 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.2316 | -95.5547 | -105.7737 | -1.6183 | 2.5222 | 6.4774 |