GENERAL INFO

Title: Chlorethoxyfos_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388692
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: -3041.65858806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 -1.7176 -4.3449 4.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7657 -119.1922 -135.4074 2.3011 13.8806 -2.0880

JOB |

Energies

Energy Value Units
SCF Done: -3041.65858806 Eh
Zero-point correction 0.177591 Eh
Thermal correction to Energy 0.196792 Eh
Thermal correction to Enthalpy 0.197736 Eh
Thermal correction to Gibbs Free Energy 0.126761 Eh
Sum of electronic and zero-point Energies -3041.480997 Eh
Sum of electronic and thermal Energies -3041.461796 Eh
Sum of electronic and thermal Enthalpies -3041.460852 Eh
Sum of electronic and thermal Free Energies -3041.531827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 -1.7176 -4.3449 4.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7657 -119.1923 -135.4074 2.3011 13.8806 -2.0880

JOB |

Energies

Energy Value Units
SCF Done: -3041.65858806 Eh

Energy Value Units
HF -3041.6585881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 -1.7176 -4.3449 4.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7657 -119.1922 -135.4074 2.3011 13.8806 -2.0880

JOB |

Energies

Energy Value Units
SCF Done: -3041.65858806 Eh

Energy Value Units
HF -3041.6585881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 -1.7176 -4.3449 4.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7657 -119.1922 -135.4074 2.3011 13.8806 -2.0880

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3041.74795010 Eh

Energy Value Units
HF -3041.7479501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2142 -1.5798 -4.4793 4.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5163 -118.7522 -134.5146 1.8360 13.6553 -1.8075

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