GENERAL INFO

Title: trifluralin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278975
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16F3N3O4
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: -1269.92302171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4322 0.4916 -0.0493 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2201 -159.0215 -139.1942 4.2904 -0.6294 9.7463

JOB |

Energies

Energy Value Units
SCF Done: -1269.92302171 Eh
Zero-point correction 0.295096 Eh
Thermal correction to Energy 0.317573 Eh
Thermal correction to Enthalpy 0.318517 Eh
Thermal correction to Gibbs Free Energy 0.241889 Eh
Sum of electronic and zero-point Energies -1269.627926 Eh
Sum of electronic and thermal Energies -1269.605448 Eh
Sum of electronic and thermal Enthalpies -1269.604504 Eh
Sum of electronic and thermal Free Energies -1269.681133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4322 0.4916 -0.0493 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2201 -159.0215 -139.1942 4.2905 -0.6294 9.7463

JOB |

Energies

Energy Value Units
SCF Done: -1269.92302171 Eh

Energy Value Units
HF -1269.9230217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4322 0.4916 -0.0493 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2201 -159.0215 -139.1942 4.2905 -0.6294 9.7463

JOB |

Energies

Energy Value Units
SCF Done: -1269.92302171 Eh

Energy Value Units
HF -1269.9230217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4322 0.4916 -0.0493 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2201 -159.0215 -139.1942 4.2905 -0.6294 9.7463

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1270.00610176 Eh

Energy Value Units
HF -1270.0061018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3395 0.4801 -0.0429 3.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3782 -157.9667 -138.3825 4.2517 -0.5855 9.6461

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