Title: | linuron_CONF2_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245480 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C9H10Cl2N2O2 |
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: | -1529.54606745 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1354 | -6.4524 | 0.9393 | 9.6659 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.5901 | -99.0137 | -103.8315 | -5.0302 | 5.0880 | -1.2374 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1529.54606745 | Eh |
Zero-point correction | 0.184220 | Eh |
Thermal correction to Energy | 0.199408 | Eh |
Thermal correction to Enthalpy | 0.200352 | Eh |
Thermal correction to Gibbs Free Energy | 0.139747 | Eh |
Sum of electronic and zero-point Energies | -1529.361847 | Eh |
Sum of electronic and thermal Energies | -1529.346660 | Eh |
Sum of electronic and thermal Enthalpies | -1529.345715 | Eh |
Sum of electronic and thermal Free Energies | -1529.406320 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1354 | -6.4524 | 0.9393 | 9.6659 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.5901 | -99.0137 | -103.8315 | -5.0302 | 5.0880 | -1.2374 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1529.54606745 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1529.5460674 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1354 | -6.4524 | 0.9393 | 9.6659 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.5901 | -99.0137 | -103.8315 | -5.0302 | 5.0880 | -1.2374 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1529.54606745 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1529.5460674 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1354 | -6.4524 | 0.9393 | 9.6659 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.5901 | -99.0137 | -103.8315 | -5.0302 | 5.0880 | -1.2374 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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