Title: | Ru_31a_16_OH_LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198784 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C32H23N4O4Ru |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
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: | -1847.38832958 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4837 | 4.3530 | 14.2612 | 15.3123 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-135.3534 | -219.1158 | -267.4303 | -0.8603 | -8.6418 | 8.8927 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1847.38832958 | Eh |
Zero-point correction | 0.485367 | Eh |
Thermal correction to Energy | 0.518600 | Eh |
Thermal correction to Enthalpy | 0.519545 | Eh |
Thermal correction to Gibbs Free Energy | 0.418875 | Eh |
Sum of electronic and zero-point Energies | -1846.902962 | Eh |
Sum of electronic and thermal Energies | -1846.869729 | Eh |
Sum of electronic and thermal Enthalpies | -1846.868785 | Eh |
Sum of electronic and thermal Free Energies | -1846.969455 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4837 | 4.3530 | 14.2612 | 15.3123 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-135.3534 | -219.1157 | -267.4303 | -0.8603 | -8.6418 | 8.8927 |