GENERAL INFO

Title: Chlorethoxyfos_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388695
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -3041.67129504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -1.1162 -4.4080 4.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4887 -121.5571 -137.0032 0.5051 13.5114 -0.7328

JOB |

Energies

Energy Value Units
SCF Done: -3041.67129504 Eh
Zero-point correction 0.177452 Eh
Thermal correction to Energy 0.196876 Eh
Thermal correction to Enthalpy 0.197820 Eh
Thermal correction to Gibbs Free Energy 0.125228 Eh
Sum of electronic and zero-point Energies -3041.493843 Eh
Sum of electronic and thermal Energies -3041.474420 Eh
Sum of electronic and thermal Enthalpies -3041.473475 Eh
Sum of electronic and thermal Free Energies -3041.546067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -1.1162 -4.4080 4.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4887 -121.5571 -137.0032 0.5051 13.5114 -0.7328

JOB |

Energies

Energy Value Units
SCF Done: -3041.67129504 Eh

Energy Value Units
HF -3041.671295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -1.1162 -4.4080 4.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4887 -121.5571 -137.0032 0.5051 13.5114 -0.7328

JOB |

Energies

Energy Value Units
SCF Done: -3041.67129504 Eh

Energy Value Units
HF -3041.671295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -1.1162 -4.4080 4.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4887 -121.5571 -137.0032 0.5051 13.5114 -0.7328

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3041.76103655 Eh

Energy Value Units
HF -3041.7610366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4775 -1.0559 -4.4642 4.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0203 -120.9535 -136.1960 0.1974 13.1462 -0.5218

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