GENERAL INFO

Title: halauxifen_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378100
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: -1856.58225159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7577 6.3580 -5.5901 8.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1893 -109.4884 -144.9346 -0.8663 -1.6305 4.9227

JOB |

Energies

Energy Value Units
SCF Done: -1856.58225159 Eh
Zero-point correction 0.203803 Eh
Thermal correction to Energy 0.223499 Eh
Thermal correction to Enthalpy 0.224444 Eh
Thermal correction to Gibbs Free Energy 0.153474 Eh
Sum of electronic and zero-point Energies -1856.378448 Eh
Sum of electronic and thermal Energies -1856.358752 Eh
Sum of electronic and thermal Enthalpies -1856.357808 Eh
Sum of electronic and thermal Free Energies -1856.428778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7577 6.3580 -5.5901 8.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1893 -109.4884 -144.9346 -0.8663 -1.6305 4.9227

JOB |

Energies

Energy Value Units
SCF Done: -1856.58225159 Eh

Energy Value Units
HF -1856.5822516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7577 6.3580 -5.5901 8.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1893 -109.4884 -144.9346 -0.8663 -1.6305 4.9227

JOB |

Energies

Energy Value Units
SCF Done: -1856.58225159 Eh

Energy Value Units
HF -1856.5822516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7577 6.3580 -5.5901 8.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1893 -109.4884 -144.9346 -0.8663 -1.6305 4.9227

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.65701938 Eh

Energy Value Units
HF -1856.6570194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7386 6.4183 -5.4741 8.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0910 -109.5970 -143.9396 -0.8738 -0.5777 5.0118

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