Title: | NCS |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27194 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fondevila, Adiran J. De Aguirre |
Formula: | CNS |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -491.204410334 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.6379 | -14.0492 | -7.7497 | 16.2603 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-31.3584 | -79.9426 | -41.1333 | 11.3330 | 4.2560 | -22.6676 |
Energy | Value | Units |
---|---|---|
SCF Done: | -491.204410334 | Eh |
Zero-point correction | 0.007561 | Eh |
Thermal correction to Energy | 0.010742 | Eh |
Thermal correction to Enthalpy | 0.011686 | Eh |
Thermal correction to Gibbs Free Energy | -0.010597 | Eh |
Sum of electronic and zero-point Energies | -491.196850 | Eh |
Sum of electronic and thermal Energies | -491.193669 | Eh |
Sum of electronic and thermal Enthalpies | -491.192724 | Eh |
Sum of electronic and thermal Free Energies | -491.215007 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.6379 | -14.0492 | -7.7497 | 16.2603 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-31.3584 | -79.9426 | -41.1333 | 11.3330 | 4.2560 | -22.6676 |