GENERAL INFO

Title: ethalfluralin_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378819
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H14F3N3O4
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: -1268.68753898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7177 1.0656 0.4515 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6540 -157.2957 -135.7690 1.0587 -1.6692 -7.5734

JOB |

Energies

Energy Value Units
SCF Done: -1268.68753898 Eh
Zero-point correction 0.270382 Eh
Thermal correction to Energy 0.292572 Eh
Thermal correction to Enthalpy 0.293516 Eh
Thermal correction to Gibbs Free Energy 0.217357 Eh
Sum of electronic and zero-point Energies -1268.417156 Eh
Sum of electronic and thermal Energies -1268.394967 Eh
Sum of electronic and thermal Enthalpies -1268.394023 Eh
Sum of electronic and thermal Free Energies -1268.470182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7177 1.0656 0.4515 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6540 -157.2957 -135.7690 1.0587 -1.6692 -7.5734

JOB |

Energies

Energy Value Units
SCF Done: -1268.68753898 Eh

Energy Value Units
HF -1268.687539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7177 1.0656 0.4515 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6540 -157.2957 -135.7690 1.0587 -1.6692 -7.5734

JOB |

Energies

Energy Value Units
SCF Done: -1268.68753898 Eh

Energy Value Units
HF -1268.687539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7177 1.0656 0.4515 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6540 -157.2957 -135.7690 1.0587 -1.6692 -7.5734

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.77162178 Eh

Energy Value Units
HF -1268.7716218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6355 1.0770 0.4416 2.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8207 -156.2683 -134.9764 1.0937 -1.6293 -7.4739

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