GENERAL INFO

Title: ethalfluralin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378816
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1268.68305664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0682 1.1535 0.3236 3.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3867 -160.7200 -134.5681 -3.8144 0.0097 -8.8435

JOB |

Energies

Energy Value Units
SCF Done: -1268.68305664 Eh
Zero-point correction 0.270711 Eh
Thermal correction to Energy 0.292548 Eh
Thermal correction to Enthalpy 0.293492 Eh
Thermal correction to Gibbs Free Energy 0.219196 Eh
Sum of electronic and zero-point Energies -1268.412346 Eh
Sum of electronic and thermal Energies -1268.390509 Eh
Sum of electronic and thermal Enthalpies -1268.389565 Eh
Sum of electronic and thermal Free Energies -1268.463861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0682 1.1535 0.3236 3.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3868 -160.7200 -134.5681 -3.8144 0.0097 -8.8435

JOB |

Energies

Energy Value Units
SCF Done: -1268.68305664 Eh

Energy Value Units
HF -1268.6830566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0682 1.1535 0.3236 3.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3868 -160.7200 -134.5681 -3.8144 0.0097 -8.8435

JOB |

Energies

Energy Value Units
SCF Done: -1268.68305664 Eh

Energy Value Units
HF -1268.6830566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0682 1.1535 0.3236 3.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3868 -160.7200 -134.5681 -3.8144 0.0097 -8.8435

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.76665559 Eh

Energy Value Units
HF -1268.7666556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9871 1.1404 0.3056 3.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5456 -159.7368 -133.8362 -3.8317 -0.0504 -8.7081

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