Title: | Cr_32a_31_O |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199041 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C23H17CrN7O |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 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: | -1431.42805196 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.6211 | -0.0500 | 3.8648 | 6.8217 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.7569 | -85.5761 | -158.2751 | 1.0404 | -31.1993 | -0.4238 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1431.42805196 | Eh |
Zero-point correction | 0.371114 | Eh |
Thermal correction to Energy | 0.396278 | Eh |
Thermal correction to Enthalpy | 0.397222 | Eh |
Thermal correction to Gibbs Free Energy | 0.313731 | Eh |
Sum of electronic and zero-point Energies | -1431.056938 | Eh |
Sum of electronic and thermal Energies | -1431.031774 | Eh |
Sum of electronic and thermal Enthalpies | -1431.030830 | Eh |
Sum of electronic and thermal Free Energies | -1431.114321 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.6211 | -0.0500 | 3.8648 | 6.8217 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.7569 | -85.5761 | -158.2751 | 1.0404 | -31.1993 | -0.4238 |