GENERAL INFO

Title: trifluralin_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378736
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: -1269.91421857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4278 0.6047 -0.0001 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1835 -160.6175 -139.3484 4.6468 -0.6623 10.3802

JOB |

Energies

Energy Value Units
SCF Done: -1269.91421857 Eh
Zero-point correction 0.294693 Eh
Thermal correction to Energy 0.317221 Eh
Thermal correction to Enthalpy 0.318165 Eh
Thermal correction to Gibbs Free Energy 0.241237 Eh
Sum of electronic and zero-point Energies -1269.619526 Eh
Sum of electronic and thermal Energies -1269.596997 Eh
Sum of electronic and thermal Enthalpies -1269.596053 Eh
Sum of electronic and thermal Free Energies -1269.672982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4278 0.6047 -0.0001 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1835 -160.6175 -139.3484 4.6468 -0.6623 10.3802

JOB |

Energies

Energy Value Units
SCF Done: -1269.91421857 Eh

Energy Value Units
HF -1269.9142186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4278 0.6047 -0.0001 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1835 -160.6174 -139.3484 4.6468 -0.6623 10.3802

JOB |

Energies

Energy Value Units
SCF Done: -1269.91421857 Eh

Energy Value Units
HF -1269.9142186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4278 0.6047 -0.0001 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1835 -160.6174 -139.3484 4.6468 -0.6623 10.3802

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99689226 Eh

Energy Value Units
HF -1269.9968923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3425 0.5954 0.0047 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3644 -159.6078 -138.5460 4.6211 -0.6249 10.2742

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