GENERAL INFO

Title: halauxifen_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244882
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: -1856.58228831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9005 -5.2075 1.7157 5.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8604 -124.4746 -128.7404 15.5320 2.3656 6.3145

JOB |

Energies

Energy Value Units
SCF Done: -1856.58228831 Eh
Zero-point correction 0.203694 Eh
Thermal correction to Energy 0.223390 Eh
Thermal correction to Enthalpy 0.224334 Eh
Thermal correction to Gibbs Free Energy 0.153572 Eh
Sum of electronic and zero-point Energies -1856.378594 Eh
Sum of electronic and thermal Energies -1856.358898 Eh
Sum of electronic and thermal Enthalpies -1856.357954 Eh
Sum of electronic and thermal Free Energies -1856.428717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9005 -5.2075 1.7157 5.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8604 -124.4746 -128.7404 15.5320 2.3656 6.3145

JOB |

Energies

Energy Value Units
SCF Done: -1856.58228831 Eh

Energy Value Units
HF -1856.5822883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9005 -5.2075 1.7157 5.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8604 -124.4746 -128.7404 15.5320 2.3656 6.3145

JOB |

Energies

Energy Value Units
SCF Done: -1856.58228831 Eh

Energy Value Units
HF -1856.5822883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9005 -5.2075 1.7157 5.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8604 -124.4746 -128.7404 15.5320 2.3656 6.3145

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.65703380 Eh

Energy Value Units
HF -1856.6570338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8665 -5.4150 1.6950 5.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7127 -124.1955 -128.1402 15.1054 1.9571 6.4097

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