GENERAL INFO

Title: Chlorethoxyfos_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388694
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: -3041.67102663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8182 1.3389 -4.4357 4.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7290 -122.9810 -138.2316 1.0391 -13.3763 1.8356

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Energies

Energy Value Units
SCF Done: -3041.67102663 Eh
Zero-point correction 0.177572 Eh
Thermal correction to Energy 0.196922 Eh
Thermal correction to Enthalpy 0.197867 Eh
Thermal correction to Gibbs Free Energy 0.126006 Eh
Sum of electronic and zero-point Energies -3041.493455 Eh
Sum of electronic and thermal Energies -3041.474104 Eh
Sum of electronic and thermal Enthalpies -3041.473160 Eh
Sum of electronic and thermal Free Energies -3041.545020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8182 1.3389 -4.4357 4.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7290 -122.9810 -138.2316 1.0391 -13.3763 1.8356

JOB |

Energies

Energy Value Units
SCF Done: -3041.67102663 Eh

Energy Value Units
HF -3041.6710266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8182 1.3389 -4.4357 4.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7290 -122.9810 -138.2316 1.0391 -13.3763 1.8356

JOB |

Energies

Energy Value Units
SCF Done: -3041.67102663 Eh

Energy Value Units
HF -3041.6710266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8182 1.3389 -4.4357 4.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7290 -122.9810 -138.2316 1.0391 -13.3763 1.8356

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3041.76072283 Eh

Energy Value Units
HF -3041.7607228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9147 1.2679 -4.4883 5.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3661 -122.2660 -137.4132 0.6816 -12.9718 1.6043

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