GENERAL INFO

Title: Chlorethoxyfos_CONF112_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388693
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H11Cl4O3PS
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: -3041.65957980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1852 -1.5529 -4.6048 5.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3250 -120.9771 -136.9629 1.5570 14.0450 -2.1649

JOB |

Energies

Energy Value Units
SCF Done: -3041.65957980 Eh
Zero-point correction 0.177583 Eh
Thermal correction to Energy 0.196901 Eh
Thermal correction to Enthalpy 0.197845 Eh
Thermal correction to Gibbs Free Energy 0.126538 Eh
Sum of electronic and zero-point Energies -3041.481997 Eh
Sum of electronic and thermal Energies -3041.462679 Eh
Sum of electronic and thermal Enthalpies -3041.461734 Eh
Sum of electronic and thermal Free Energies -3041.533042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1852 -1.5529 -4.6048 5.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3250 -120.9771 -136.9629 1.5570 14.0450 -2.1649

JOB |

Energies

Energy Value Units
SCF Done: -3041.65957980 Eh

Energy Value Units
HF -3041.6595798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1852 -1.5529 -4.6048 5.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3250 -120.9771 -136.9629 1.5570 14.0450 -2.1649

JOB |

Energies

Energy Value Units
SCF Done: -3041.65957980 Eh

Energy Value Units
HF -3041.6595798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1852 -1.5529 -4.6048 5.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3250 -120.9771 -136.9629 1.5570 14.0450 -2.1649

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3041.74904803 Eh

Energy Value Units
HF -3041.749048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2878 -1.4780 -4.6919 5.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8687 -120.3881 -136.1743 1.1945 13.7086 -1.9177

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