Title: | Mn-11-VAC-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193531 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C 20 H 20 Mn 1 N 5 O 1 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 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: | -1227.00627565 | Eh |
Zero-point correction | 0.379068 | Eh |
Thermal correction to Energy | 0.401131 | Eh |
Thermal correction to Enthalpy | 0.402076 | Eh |
Thermal correction to Gibbs Free Energy | 0.326628 | Eh |
Sum of electronic and zero-point Energies | -1226.627208 | Eh |
Sum of electronic and thermal Energies | -1226.605144 | Eh |
Sum of electronic and thermal Enthalpies | -1226.604200 | Eh |
Sum of electronic and thermal Free Energies | -1226.679648 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.2272 | 1.4752 | -6.3808 | 11.3151 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.5986 | -106.8596 | -118.9248 | 1.9504 | -39.4420 | 4.0234 |