GENERAL INFO

Title: halauxifen_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244886
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

JOB |

Energies

Energy Value Units
SCF Done: -1856.58421721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0151 -4.7528 0.6739 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5128 -125.3783 -127.7815 12.0642 6.7074 9.6336

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Energies

Energy Value Units
SCF Done: -1856.58421721 Eh
Zero-point correction 0.203875 Eh
Thermal correction to Energy 0.223628 Eh
Thermal correction to Enthalpy 0.224572 Eh
Thermal correction to Gibbs Free Energy 0.153580 Eh
Sum of electronic and zero-point Energies -1856.380342 Eh
Sum of electronic and thermal Energies -1856.360590 Eh
Sum of electronic and thermal Enthalpies -1856.359645 Eh
Sum of electronic and thermal Free Energies -1856.430637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0151 -4.7528 0.6739 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5128 -125.3783 -127.7816 12.0642 6.7074 9.6336

JOB |

Energies

Energy Value Units
SCF Done: -1856.58421721 Eh

Energy Value Units
HF -1856.5842172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0151 -4.7528 0.6739 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5128 -125.3783 -127.7815 12.0642 6.7074 9.6336

JOB |

Energies

Energy Value Units
SCF Done: -1856.58421721 Eh

Energy Value Units
HF -1856.5842172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0151 -4.7528 0.6739 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5128 -125.3783 -127.7815 12.0642 6.7074 9.6336

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1856.65947463 Eh

Energy Value Units
HF -1856.6594746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9641 -4.9522 0.6973 5.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3875 -125.0631 -127.2688 11.7247 6.0370 9.5775

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