GENERAL INFO

Title: Chlorethoxyfos_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388697
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: -3041.66999406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 -1.1292 -4.0620 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2950 -120.3144 -135.6550 1.0813 13.4129 0.2245

JOB |

Energies

Energy Value Units
SCF Done: -3041.66999406 Eh
Zero-point correction 0.177718 Eh
Thermal correction to Energy 0.196910 Eh
Thermal correction to Enthalpy 0.197854 Eh
Thermal correction to Gibbs Free Energy 0.126613 Eh
Sum of electronic and zero-point Energies -3041.492276 Eh
Sum of electronic and thermal Energies -3041.473084 Eh
Sum of electronic and thermal Enthalpies -3041.472140 Eh
Sum of electronic and thermal Free Energies -3041.543382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 -1.1292 -4.0620 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2950 -120.3144 -135.6550 1.0813 13.4129 0.2245

JOB |

Energies

Energy Value Units
SCF Done: -3041.66999406 Eh

Energy Value Units
HF -3041.6699941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 -1.1292 -4.0620 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2950 -120.3144 -135.6550 1.0813 13.4129 0.2245

JOB |

Energies

Energy Value Units
SCF Done: -3041.66999406 Eh

Energy Value Units
HF -3041.6699941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 -1.1292 -4.0620 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2950 -120.3144 -135.6550 1.0813 13.4129 0.2245

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3041.75976652 Eh

Energy Value Units
HF -3041.7597665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7761 -1.0247 -4.1507 4.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0296 -119.8863 -134.7257 0.6534 13.1053 0.4200

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