GENERAL INFO

Title: Chlorfenvinphos_CONF143_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388683
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
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: -2488.99601663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -0.8747 -6.3035 6.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6114 -144.6186 -144.7652 -11.7576 16.9732 5.6584

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Energies

Energy Value Units
SCF Done: -2488.99601663 Eh
Zero-point correction 0.246671 Eh
Thermal correction to Energy 0.268648 Eh
Thermal correction to Enthalpy 0.269592 Eh
Thermal correction to Gibbs Free Energy 0.192572 Eh
Sum of electronic and zero-point Energies -2488.749346 Eh
Sum of electronic and thermal Energies -2488.727369 Eh
Sum of electronic and thermal Enthalpies -2488.726425 Eh
Sum of electronic and thermal Free Energies -2488.803444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -0.8747 -6.3035 6.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6114 -144.6186 -144.7652 -11.7576 16.9732 5.6584

JOB |

Energies

Energy Value Units
SCF Done: -2488.99601663 Eh

Energy Value Units
HF -2488.9960166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -0.8747 -6.3035 6.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6114 -144.6186 -144.7652 -11.7576 16.9732 5.6584

JOB |

Energies

Energy Value Units
SCF Done: -2488.99601663 Eh

Energy Value Units
HF -2488.9960166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -0.8747 -6.3035 6.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6114 -144.6186 -144.7652 -11.7576 16.9732 5.6584

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.10495193 Eh

Energy Value Units
HF -2489.1049519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5971 -0.7967 -6.1229 6.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4118 -144.3424 -143.9178 -11.6921 16.5335 5.6868

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