Title: | diclomezine_CONF2_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/276039 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C11H8Cl2N2O |
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: | -1529.35622430 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.3131 | -1.8615 | 0.9572 | 4.7942 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-146.7748 | -103.5277 | -106.8311 | 1.8645 | -1.5162 | -3.7378 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1529.35622430 | Eh |
Zero-point correction | 0.170310 | Eh |
Thermal correction to Energy | 0.184164 | Eh |
Thermal correction to Enthalpy | 0.185108 | Eh |
Thermal correction to Gibbs Free Energy | 0.128373 | Eh |
Sum of electronic and zero-point Energies | -1529.185914 | Eh |
Sum of electronic and thermal Energies | -1529.172061 | Eh |
Sum of electronic and thermal Enthalpies | -1529.171116 | Eh |
Sum of electronic and thermal Free Energies | -1529.227851 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.3131 | -1.8615 | 0.9572 | 4.7942 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-146.7748 | -103.5277 | -106.8311 | 1.8645 | -1.5163 | -3.7378 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1529.35622430 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1529.3562243 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.3131 | -1.8615 | 0.9572 | 4.7942 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-146.7748 | -103.5277 | -106.8311 | 1.8645 | -1.5162 | -3.7378 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1529.35622430 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1529.3562243 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.3131 | -1.8615 | 0.9572 | 4.7942 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-146.7748 | -103.5277 | -106.8311 | 1.8645 | -1.5162 | -3.7378 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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