Title: | Cr_31a_21_oxo_HS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199071 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H18CrN5O3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 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: | -1511.21968731 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.1385 | 15.9550 | 9.0097 | 19.3240 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-51.3855 | -171.4668 | -174.9530 | 2.6642 | -9.0289 | -0.1610 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1511.21968731 | Eh |
Zero-point correction | 0.383397 | Eh |
Thermal correction to Energy | 0.410407 | Eh |
Thermal correction to Enthalpy | 0.411351 | Eh |
Thermal correction to Gibbs Free Energy | 0.324410 | Eh |
Sum of electronic and zero-point Energies | -1510.836290 | Eh |
Sum of electronic and thermal Energies | -1510.809281 | Eh |
Sum of electronic and thermal Enthalpies | -1510.808337 | Eh |
Sum of electronic and thermal Free Energies | -1510.895277 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.1385 | 15.9550 | 9.0097 | 19.3240 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-51.3855 | -171.4668 | -174.9530 | 2.6642 | -9.0289 | -0.1610 |