GENERAL INFO

Title: ethalfluralin_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378822
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

JOB |

Energies

Energy Value Units
SCF Done: -1268.67697871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6038 0.2479 -0.0581 2.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0463 -155.6035 -133.9942 0.9500 0.3120 -0.2988

JOB |

Energies

Energy Value Units
SCF Done: -1268.67697871 Eh
Zero-point correction 0.271979 Eh
Thermal correction to Energy 0.294006 Eh
Thermal correction to Enthalpy 0.294951 Eh
Thermal correction to Gibbs Free Energy 0.219024 Eh
Sum of electronic and zero-point Energies -1268.405000 Eh
Sum of electronic and thermal Energies -1268.382972 Eh
Sum of electronic and thermal Enthalpies -1268.382028 Eh
Sum of electronic and thermal Free Energies -1268.457955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6038 0.2479 -0.0581 2.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0463 -155.6035 -133.9942 0.9500 0.3120 -0.2988

JOB |

Energies

Energy Value Units
SCF Done: -1268.67697871 Eh

Energy Value Units
HF -1268.6769787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6038 0.2479 -0.0581 2.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0462 -155.6035 -133.9942 0.9500 0.3120 -0.2988

JOB |

Energies

Energy Value Units
SCF Done: -1268.67697871 Eh

Energy Value Units
HF -1268.6769787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6038 0.2479 -0.0581 2.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0462 -155.6035 -133.9942 0.9500 0.3120 -0.2988

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.76278416 Eh

Energy Value Units
HF -1268.7627842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4879 0.2434 -0.0484 2.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1908 -154.3361 -133.2110 0.9350 0.3433 -0.3381

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