GENERAL INFO

Title: halauxifen_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244883
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1856.58382565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6718 5.9094 -4.9032 7.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2630 -110.3528 -144.2603 -1.1901 -1.2796 4.8945

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Energies

Energy Value Units
SCF Done: -1856.58382565 Eh
Zero-point correction 0.203869 Eh
Thermal correction to Energy 0.223651 Eh
Thermal correction to Enthalpy 0.224595 Eh
Thermal correction to Gibbs Free Energy 0.153257 Eh
Sum of electronic and zero-point Energies -1856.379957 Eh
Sum of electronic and thermal Energies -1856.360174 Eh
Sum of electronic and thermal Enthalpies -1856.359230 Eh
Sum of electronic and thermal Free Energies -1856.430569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6718 5.9094 -4.9032 7.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2630 -110.3528 -144.2603 -1.1901 -1.2796 4.8945

JOB |

Energies

Energy Value Units
SCF Done: -1856.58382565 Eh

Energy Value Units
HF -1856.5838256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6719 5.9094 -4.9032 7.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2630 -110.3528 -144.2603 -1.1901 -1.2796 4.8945

JOB |

Energies

Energy Value Units
SCF Done: -1856.58382565 Eh

Energy Value Units
HF -1856.5838256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6719 5.9094 -4.9032 7.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2630 -110.3528 -144.2603 -1.1901 -1.2796 4.8945

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1856.65911053 Eh

Energy Value Units
HF -1856.6591105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6406 5.9676 -4.7800 7.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1988 -110.4993 -143.2512 -1.1990 -0.2329 4.9911

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