Title: | bp86-Co-16-H2O-II-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193475 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C 29 H 27 Co 1 N 5 O 3 |
Calculation type: | Single point Structure |
Method(s): | UBP86 |
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: | -1765.76085449 | Eh |
Zero-point correction | 0.501415 | Eh |
Thermal correction to Energy | 0.535538 | Eh |
Thermal correction to Enthalpy | 0.536482 | Eh |
Thermal correction to Gibbs Free Energy | 0.437247 | Eh |
Sum of electronic and zero-point Energies | -1765.259439 | Eh |
Sum of electronic and thermal Energies | -1765.225317 | Eh |
Sum of electronic and thermal Enthalpies | -1765.224373 | Eh |
Sum of electronic and thermal Free Energies | -1765.323608 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2250 | 2.0441 | -5.5985 | 5.9643 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-124.1838 | -152.6919 | -141.0327 | 8.2235 | 0.9661 | -7.3808 |