Title: | //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_/OH LS Ru_oct_desorbed_1_OH_LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195517 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H19N6O5Ru |
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: | -1877.19882619 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4316 | 15.6797 | 17.0123 | 23.1801 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-108.9303 | -191.9964 | -283.0575 | 11.8506 | -15.5678 | 49.2370 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1877.19882619 | Eh |
Zero-point correction | 0.429078 | Eh |
Thermal correction to Energy | 0.461769 | Eh |
Thermal correction to Enthalpy | 0.462713 | Eh |
Thermal correction to Gibbs Free Energy | 0.362543 | Eh |
Sum of electronic and zero-point Energies | -1876.769748 | Eh |
Sum of electronic and thermal Energies | -1876.737057 | Eh |
Sum of electronic and thermal Enthalpies | -1876.736113 | Eh |
Sum of electronic and thermal Free Energies | -1876.836283 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4316 | 15.6797 | 17.0123 | 23.1801 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-108.9303 | -191.9964 | -283.0575 | 11.8506 | -15.5678 | 49.2370 |