GENERAL INFO

Title: halauxifen_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378107
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2FN2O3
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: -1856.55930737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1301 -3.5245 1.9289 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8523 -122.9432 -134.1558 8.2672 1.6314 3.7893

JOB |

Energies

Energy Value Units
SCF Done: -1856.55930737 Eh
Zero-point correction 0.204381 Eh
Thermal correction to Energy 0.224176 Eh
Thermal correction to Enthalpy 0.225120 Eh
Thermal correction to Gibbs Free Energy 0.153299 Eh
Sum of electronic and zero-point Energies -1856.354926 Eh
Sum of electronic and thermal Energies -1856.335131 Eh
Sum of electronic and thermal Enthalpies -1856.334187 Eh
Sum of electronic and thermal Free Energies -1856.406009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1301 -3.5245 1.9289 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8523 -122.9432 -134.1558 8.2672 1.6314 3.7893

JOB |

Energies

Energy Value Units
SCF Done: -1856.55930737 Eh

Energy Value Units
HF -1856.5593074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1301 -3.5245 1.9289 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8523 -122.9432 -134.1558 8.2672 1.6314 3.7893

JOB |

Energies

Energy Value Units
SCF Done: -1856.55930737 Eh

Energy Value Units
HF -1856.5593074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1301 -3.5245 1.9289 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8523 -122.9432 -134.1558 8.2672 1.6314 3.7893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.63633196 Eh

Energy Value Units
HF -1856.636332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0761 -3.6238 1.8501 4.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6107 -122.8946 -133.4025 7.9159 1.0831 3.9264

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