GENERAL INFO

Title: halauxifen_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244887
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: -1856.58422936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9390 -5.0697 1.8417 5.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8244 -123.1070 -130.1721 13.1429 2.7691 5.8758

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Energies

Energy Value Units
SCF Done: -1856.58422936 Eh
Zero-point correction 0.203845 Eh
Thermal correction to Energy 0.223596 Eh
Thermal correction to Enthalpy 0.224540 Eh
Thermal correction to Gibbs Free Energy 0.153464 Eh
Sum of electronic and zero-point Energies -1856.380384 Eh
Sum of electronic and thermal Energies -1856.360634 Eh
Sum of electronic and thermal Enthalpies -1856.359690 Eh
Sum of electronic and thermal Free Energies -1856.430765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9390 -5.0697 1.8417 5.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8244 -123.1070 -130.1721 13.1429 2.7691 5.8758

JOB |

Energies

Energy Value Units
SCF Done: -1856.58422936 Eh

Energy Value Units
HF -1856.5842294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9390 -5.0697 1.8417 5.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8244 -123.1070 -130.1721 13.1429 2.7691 5.8758

JOB |

Energies

Energy Value Units
SCF Done: -1856.58422936 Eh

Energy Value Units
HF -1856.5842294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9390 -5.0697 1.8417 5.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8244 -123.1070 -130.1721 13.1429 2.7691 5.8758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.65947668 Eh

Energy Value Units
HF -1856.6594767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8936 -5.2521 1.8034 5.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6790 -122.9042 -129.5466 12.7499 2.3080 5.9842

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