GENERAL INFO

Title: trifluralin_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278978
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

JOB |

Energies

Energy Value Units
SCF Done: -1269.90872588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 0.2933 0.3923 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5256 -155.4264 -136.5584 1.0368 -0.9892 6.6011

JOB |

Energies

Energy Value Units
SCF Done: -1269.90872588 Eh
Zero-point correction 0.296005 Eh
Thermal correction to Energy 0.318540 Eh
Thermal correction to Enthalpy 0.319484 Eh
Thermal correction to Gibbs Free Energy 0.241867 Eh
Sum of electronic and zero-point Energies -1269.612721 Eh
Sum of electronic and thermal Energies -1269.590186 Eh
Sum of electronic and thermal Enthalpies -1269.589242 Eh
Sum of electronic and thermal Free Energies -1269.666859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 0.2933 0.3923 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5256 -155.4264 -136.5584 1.0368 -0.9892 6.6011

JOB |

Energies

Energy Value Units
SCF Done: -1269.90872588 Eh

Energy Value Units
HF -1269.9087259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 0.2933 0.3923 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5256 -155.4264 -136.5584 1.0368 -0.9892 6.6011

JOB |

Energies

Energy Value Units
SCF Done: -1269.90872588 Eh

Energy Value Units
HF -1269.9087259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 0.2933 0.3923 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5256 -155.4264 -136.5584 1.0368 -0.9892 6.6011

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99365326 Eh

Energy Value Units
HF -1269.9936533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6766 0.2858 0.3760 2.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6285 -154.1583 -135.7719 1.0173 -0.9747 6.4462

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