GENERAL INFO

Title: halauxifen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378105
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: -1856.58441333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3273 4.6694 -4.3887 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6970 -102.7835 -142.5940 1.4190 -0.9699 -0.2719

JOB |

Energies

Energy Value Units
SCF Done: -1856.58441333 Eh
Zero-point correction 0.203972 Eh
Thermal correction to Energy 0.223654 Eh
Thermal correction to Enthalpy 0.224598 Eh
Thermal correction to Gibbs Free Energy 0.153861 Eh
Sum of electronic and zero-point Energies -1856.380441 Eh
Sum of electronic and thermal Energies -1856.360760 Eh
Sum of electronic and thermal Enthalpies -1856.359816 Eh
Sum of electronic and thermal Free Energies -1856.430552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3273 4.6694 -4.3887 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6970 -102.7835 -142.5940 1.4190 -0.9699 -0.2719

JOB |

Energies

Energy Value Units
SCF Done: -1856.58441333 Eh

Energy Value Units
HF -1856.5844133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3273 4.6694 -4.3887 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6970 -102.7835 -142.5940 1.4190 -0.9699 -0.2719

JOB |

Energies

Energy Value Units
SCF Done: -1856.58441333 Eh

Energy Value Units
HF -1856.5844133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3273 4.6694 -4.3887 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6970 -102.7835 -142.5940 1.4190 -0.9699 -0.2719

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.65972189 Eh

Energy Value Units
HF -1856.6597219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3901 4.6896 -4.2364 6.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7856 -102.8683 -141.6400 1.3515 -1.6985 -0.0702

Report data Creative Commons License
This HTML file Creative Commons License