Title: | Ru_31a_1_OH_LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198800 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C31H24N7ORu |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 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: | -1748.06381857 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0410 | -4.7368 | -5.4229 | 7.8163 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.5411 | -152.1984 | -156.2600 | -20.0512 | -18.7916 | -17.7483 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1748.06381857 | Eh |
Zero-point correction | 0.496277 | Eh |
Thermal correction to Energy | 0.528007 | Eh |
Thermal correction to Enthalpy | 0.528951 | Eh |
Thermal correction to Gibbs Free Energy | 0.432272 | Eh |
Sum of electronic and zero-point Energies | -1747.567541 | Eh |
Sum of electronic and thermal Energies | -1747.535811 | Eh |
Sum of electronic and thermal Enthalpies | -1747.534867 | Eh |
Sum of electronic and thermal Free Energies | -1747.631547 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0410 | -4.7368 | -5.4229 | 7.8163 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.5411 | -152.1984 | -156.2600 | -20.0512 | -18.7916 | -17.7483 |