Title: | /TS/1Mn/ts_search 1Mn_O_ts |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194586 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C14H25MnN4O2 |
Calculation type: | Geometry optimization TS |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 3 |
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: | -1021.68858280 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0304 | 0.8677 | 7.8402 | 7.9551 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.5287 | -93.5854 | -109.1598 | -1.3629 | -3.1592 | -0.7118 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1021.68858280 | Eh |
Zero-point correction | 0.395337 | Eh |
Thermal correction to Energy | 0.414317 | Eh |
Thermal correction to Enthalpy | 0.415261 | Eh |
Thermal correction to Gibbs Free Energy | 0.350856 | Eh |
Sum of electronic and zero-point Energies | -1021.293246 | Eh |
Sum of electronic and thermal Energies | -1021.274266 | Eh |
Sum of electronic and thermal Enthalpies | -1021.273321 | Eh |
Sum of electronic and thermal Free Energies | -1021.337727 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0304 | 0.8677 | 7.8402 | 7.9551 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.5287 | -93.5854 | -109.1598 | -1.3629 | -3.1592 | -0.7118 |