GENERAL INFO

Title: trifluralin_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378733
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1269.91530517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6087 -0.0195 0.0766 3.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6228 -163.2767 -138.1817 -0.0080 0.6206 -9.1863

JOB |

Energies

Energy Value Units
SCF Done: -1269.91530517 Eh
Zero-point correction 0.294672 Eh
Thermal correction to Energy 0.317274 Eh
Thermal correction to Enthalpy 0.318218 Eh
Thermal correction to Gibbs Free Energy 0.240997 Eh
Sum of electronic and zero-point Energies -1269.620633 Eh
Sum of electronic and thermal Energies -1269.598032 Eh
Sum of electronic and thermal Enthalpies -1269.597087 Eh
Sum of electronic and thermal Free Energies -1269.674308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6087 -0.0195 0.0766 3.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6228 -163.2767 -138.1817 -0.0080 0.6206 -9.1863

JOB |

Energies

Energy Value Units
SCF Done: -1269.91530517 Eh

Energy Value Units
HF -1269.9153052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6087 -0.0195 0.0766 3.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6228 -163.2767 -138.1817 -0.0080 0.6206 -9.1863

JOB |

Energies

Energy Value Units
SCF Done: -1269.91530517 Eh

Energy Value Units
HF -1269.9153052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6087 -0.0195 0.0766 3.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6228 -163.2767 -138.1817 -0.0080 0.6206 -9.1863

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99814048 Eh

Energy Value Units
HF -1269.9981405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5257 -0.0213 0.0772 3.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8112 -162.3201 -137.3830 -0.0185 0.6169 -9.0398

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