Title: | Cr_oct_desorbed_4_oxo_HS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198954 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H20CrN4O5 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 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: | -1837.00506535 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0068 | 9.8626 | 20.5411 | 22.7861 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-137.0825 | -183.7011 | -272.0019 | -0.0240 | 0.0386 | 56.4367 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1837.00506535 | Eh |
Zero-point correction | 0.443442 | Eh |
Thermal correction to Energy | 0.476091 | Eh |
Thermal correction to Enthalpy | 0.477035 | Eh |
Thermal correction to Gibbs Free Energy | 0.376212 | Eh |
Sum of electronic and zero-point Energies | -1836.561624 | Eh |
Sum of electronic and thermal Energies | -1836.528974 | Eh |
Sum of electronic and thermal Enthalpies | -1836.528030 | Eh |
Sum of electronic and thermal Free Energies | -1836.628853 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0068 | 9.8626 | 20.5411 | 22.7861 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-137.0825 | -183.7011 | -272.0019 | -0.0240 | 0.0386 | 56.4367 |