Title: | dmpa_CONF45_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/279065 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H14Cl2NO2PS |
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: | -2255.01832820 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4016 | 3.9538 | -3.5157 | 6.2900 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-127.9538 | -117.6556 | -139.2481 | -6.6569 | 3.4000 | 6.3395 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2255.01832820 | Eh |
Zero-point correction | 0.232228 | Eh |
Thermal correction to Energy | 0.251586 | Eh |
Thermal correction to Enthalpy | 0.252530 | Eh |
Thermal correction to Gibbs Free Energy | 0.182858 | Eh |
Sum of electronic and zero-point Energies | -2254.786100 | Eh |
Sum of electronic and thermal Energies | -2254.766743 | Eh |
Sum of electronic and thermal Enthalpies | -2254.765798 | Eh |
Sum of electronic and thermal Free Energies | -2254.835471 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4016 | 3.9538 | -3.5157 | 6.2900 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-127.9538 | -117.6556 | -139.2481 | -6.6569 | 3.4000 | 6.3395 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2255.01832820 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2255.0183282 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4016 | 3.9538 | -3.5157 | 6.2900 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-127.9538 | -117.6556 | -139.2481 | -6.6569 | 3.4000 | 6.3395 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2255.01832820 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2255.0183282 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4016 | 3.9538 | -3.5157 | 6.2900 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-127.9538 | -117.6556 | -139.2481 | -6.6569 | 3.4000 | 6.3395 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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