Title: | Mn-11-OH-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193529 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C 20 H 21 Mn 1 N 5 O 2 |
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 (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1302.81634822 | Eh |
Zero-point correction | 0.393404 | Eh |
Thermal correction to Energy | 0.416784 | Eh |
Thermal correction to Enthalpy | 0.417728 | Eh |
Thermal correction to Gibbs Free Energy | 0.341130 | Eh |
Sum of electronic and zero-point Energies | -1302.422944 | Eh |
Sum of electronic and thermal Energies | -1302.399564 | Eh |
Sum of electronic and thermal Enthalpies | -1302.398620 | Eh |
Sum of electronic and thermal Free Energies | -1302.475218 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3538 | -5.7839 | -5.9676 | 8.3181 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.9839 | -73.5545 | -167.1425 | 5.1458 | 10.1172 | -21.9205 |