Title: | Ru_3a1_19_O_LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198703 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H19N6O3Ru |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 3 |
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: | -1688.42832258 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5811 | 21.6925 | -5.0947 | 22.2904 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.4244 | -150.1867 | -215.5140 | -0.6383 | 2.8972 | 13.3991 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1688.42832258 | Eh |
Zero-point correction | 0.417075 | Eh |
Thermal correction to Energy | 0.446722 | Eh |
Thermal correction to Enthalpy | 0.447666 | Eh |
Thermal correction to Gibbs Free Energy | 0.352781 | Eh |
Sum of electronic and zero-point Energies | -1688.011247 | Eh |
Sum of electronic and thermal Energies | -1687.981601 | Eh |
Sum of electronic and thermal Enthalpies | -1687.980657 | Eh |
Sum of electronic and thermal Free Energies | -1688.075542 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5811 | 21.6925 | -5.0947 | 22.2904 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.4243 | -150.1867 | -215.5139 | -0.6383 | 2.8972 | 13.3992 |