Title: | Ru_3a1_4_OH_LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198677 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C33H26N5ORu |
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: | -1716.04831725 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3015 | -3.2679 | 6.7474 | 7.8424 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-134.5986 | -123.9559 | -178.1688 | -2.9666 | 3.1716 | -1.7945 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1716.04831725 | Eh |
Zero-point correction | 0.521282 | Eh |
Thermal correction to Energy | 0.553278 | Eh |
Thermal correction to Enthalpy | 0.554222 | Eh |
Thermal correction to Gibbs Free Energy | 0.457000 | Eh |
Sum of electronic and zero-point Energies | -1715.527036 | Eh |
Sum of electronic and thermal Energies | -1715.495039 | Eh |
Sum of electronic and thermal Enthalpies | -1715.494095 | Eh |
Sum of electronic and thermal Free Energies | -1715.591317 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3015 | -3.2679 | 6.7474 | 7.8424 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-134.5986 | -123.9559 | -178.1688 | -2.9666 | 3.1716 | -1.7945 |