GENERAL INFO

Title: halauxifen_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244879
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

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: -1856.58225160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 6.3551 -5.5922 8.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1685 -109.4933 -144.9370 0.8759 1.6334 4.9190

JOB |

Energies

Energy Value Units
SCF Done: -1856.58225160 Eh
Zero-point correction 0.203800 Eh
Thermal correction to Energy 0.223499 Eh
Thermal correction to Enthalpy 0.224443 Eh
Thermal correction to Gibbs Free Energy 0.153449 Eh
Sum of electronic and zero-point Energies -1856.378451 Eh
Sum of electronic and thermal Energies -1856.358753 Eh
Sum of electronic and thermal Enthalpies -1856.357808 Eh
Sum of electronic and thermal Free Energies -1856.428803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 6.3551 -5.5922 8.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1685 -109.4933 -144.9370 0.8759 1.6334 4.9190

JOB |

Energies

Energy Value Units
SCF Done: -1856.58225160 Eh

Energy Value Units
HF -1856.5822516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 6.3551 -5.5922 8.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1685 -109.4933 -144.9370 0.8759 1.6334 4.9190

JOB |

Energies

Energy Value Units
SCF Done: -1856.58225160 Eh

Energy Value Units
HF -1856.5822516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 6.3551 -5.5922 8.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1685 -109.4933 -144.9370 0.8759 1.6334 4.9190

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.65701948 Eh

Energy Value Units
HF -1856.6570195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7354 6.4155 -5.4761 8.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0713 -109.6013 -143.9419 0.8832 0.5803 5.0083

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