Title: | Mn_3a1_27_OH_HS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199110 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C20H15MnN4O5 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 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: | -1470.46249890 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5102 | 2.7175 | -1.1139 | 2.9809 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.0994 | -155.5392 | -225.8690 | -23.7772 | 23.3079 | 12.9803 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1470.46249890 | Eh |
Zero-point correction | 0.323967 | Eh |
Thermal correction to Energy | 0.350786 | Eh |
Thermal correction to Enthalpy | 0.351730 | Eh |
Thermal correction to Gibbs Free Energy | 0.263250 | Eh |
Sum of electronic and zero-point Energies | -1470.138532 | Eh |
Sum of electronic and thermal Energies | -1470.111713 | Eh |
Sum of electronic and thermal Enthalpies | -1470.110768 | Eh |
Sum of electronic and thermal Free Energies | -1470.199249 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5102 | 2.7175 | -1.1139 | 2.9809 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.0994 | -155.5392 | -225.8690 | -23.7772 | 23.3079 | 12.9803 |