Title: | Ru-3-O5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193586 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C 24 H 20 N 4 O 5 Ru 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 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: | -1615.65206725 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6960 | -13.4111 | 18.1644 | 22.8794 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.9551 | -232.1454 | -160.4554 | -0.2576 | -0.5462 | -11.6998 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1615.65206725 | Eh |
Zero-point correction | 0.404342 | Eh |
Thermal correction to Energy | 0.435473 | Eh |
Thermal correction to Enthalpy | 0.436417 | Eh |
Thermal correction to Gibbs Free Energy | 0.337899 | Eh |
Sum of electronic and zero-point Energies | -1615.247725 | Eh |
Sum of electronic and thermal Energies | -1615.216594 | Eh |
Sum of electronic and thermal Enthalpies | -1615.215650 | Eh |
Sum of electronic and thermal Free Energies | -1615.314168 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6960 | -13.4111 | 18.1645 | 22.8794 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.9551 | -232.1454 | -160.4554 | -0.2576 | -0.5462 | -11.6999 |