Title: | halauxifen_CONF16_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244881 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C13H9Cl2FN2O3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP TD-FC - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1856.58223084 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9875 | -4.7617 | 0.2924 | 5.1681 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.2135 | -127.4037 | -125.7283 | 14.3011 | 7.0519 | 10.6243 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1856.58223084 | Eh |
Zero-point correction | 0.203648 | Eh |
Thermal correction to Energy | 0.223386 | Eh |
Thermal correction to Enthalpy | 0.224330 | Eh |
Thermal correction to Gibbs Free Energy | 0.153360 | Eh |
Sum of electronic and zero-point Energies | -1856.378583 | Eh |
Sum of electronic and thermal Energies | -1856.358845 | Eh |
Sum of electronic and thermal Enthalpies | -1856.357900 | Eh |
Sum of electronic and thermal Free Energies | -1856.428871 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9875 | -4.7617 | 0.2924 | 5.1681 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.2135 | -127.4037 | -125.7283 | 14.3011 | 7.0519 | 10.6243 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1856.58223084 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1856.5822308 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9875 | -4.7617 | 0.2924 | 5.1681 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.2135 | -127.4037 | -125.7283 | 14.3011 | 7.0519 | 10.6243 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1856.58223084 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1856.5822308 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9875 | -4.7617 | 0.2924 | 5.1681 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.2135 | -127.4037 | -125.7283 | 14.3011 | 7.0519 | 10.6243 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|