Title: | dicamba_CONF8_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244935 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C8H6Cl2O3 |
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 | n-Octanol |
Eps= 9.862900 | |
Eps(inf)= 2.043470 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1454.76357144 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4435 | -1.2023 | -0.0991 | 1.2853 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.0197 | -77.3174 | -92.3074 | 1.7339 | 7.8007 | 3.6793 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1454.76357144 | Eh |
Zero-point correction | 0.127128 | Eh |
Thermal correction to Energy | 0.139718 | Eh |
Thermal correction to Enthalpy | 0.140662 | Eh |
Thermal correction to Gibbs Free Energy | 0.086889 | Eh |
Sum of electronic and zero-point Energies | -1454.636443 | Eh |
Sum of electronic and thermal Energies | -1454.623854 | Eh |
Sum of electronic and thermal Enthalpies | -1454.622910 | Eh |
Sum of electronic and thermal Free Energies | -1454.676683 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4435 | -1.2023 | -0.0991 | 1.2853 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.0197 | -77.3174 | -92.3074 | 1.7339 | 7.8007 | 3.6793 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1454.76357144 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1454.7635714 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4435 | -1.2023 | -0.0991 | 1.2853 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.0197 | -77.3174 | -92.3074 | 1.7339 | 7.8007 | 3.6793 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1454.76357144 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1454.7635714 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4435 | -1.2023 | -0.0991 | 1.2853 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.0197 | -77.3174 | -92.3074 | 1.7339 | 7.8007 | 3.6793 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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