GENERAL INFO

Title: trifluralin_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378732
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: -1269.91369585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1814 -0.0167 0.2766 3.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2345 -159.6654 -140.5055 -1.3509 -0.0742 12.3122

JOB |

Energies

Energy Value Units
SCF Done: -1269.91369585 Eh
Zero-point correction 0.294409 Eh
Thermal correction to Energy 0.317104 Eh
Thermal correction to Enthalpy 0.318049 Eh
Thermal correction to Gibbs Free Energy 0.240520 Eh
Sum of electronic and zero-point Energies -1269.619287 Eh
Sum of electronic and thermal Energies -1269.596591 Eh
Sum of electronic and thermal Enthalpies -1269.595647 Eh
Sum of electronic and thermal Free Energies -1269.673175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1814 -0.0167 0.2766 3.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2345 -159.6654 -140.5055 -1.3509 -0.0742 12.3122

JOB |

Energies

Energy Value Units
SCF Done: -1269.91369585 Eh

Energy Value Units
HF -1269.9136959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1814 -0.0167 0.2766 3.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2345 -159.6653 -140.5055 -1.3509 -0.0742 12.3122

JOB |

Energies

Energy Value Units
SCF Done: -1269.91369585 Eh

Energy Value Units
HF -1269.9136959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1814 -0.0167 0.2766 3.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2345 -159.6653 -140.5055 -1.3509 -0.0742 12.3122

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99647825 Eh

Energy Value Units
HF -1269.9964783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0929 -0.0070 0.2639 3.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4621 -158.7231 -139.6803 -1.3067 -0.0655 12.1361

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