GENERAL INFO

Title: Chlorfenvinphos_CONF548_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388680
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: -2488.99606207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9136 -2.1016 3.5184 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4690 -143.8392 -152.2441 -2.5655 -14.9396 -3.8181

JOB |

Energies

Energy Value Units
SCF Done: -2488.99606207 Eh
Zero-point correction 0.246574 Eh
Thermal correction to Energy 0.268609 Eh
Thermal correction to Enthalpy 0.269553 Eh
Thermal correction to Gibbs Free Energy 0.191721 Eh
Sum of electronic and zero-point Energies -2488.749488 Eh
Sum of electronic and thermal Energies -2488.727453 Eh
Sum of electronic and thermal Enthalpies -2488.726509 Eh
Sum of electronic and thermal Free Energies -2488.804342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9136 -2.1016 3.5184 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4690 -143.8392 -152.2441 -2.5655 -14.9396 -3.8181

JOB |

Energies

Energy Value Units
SCF Done: -2488.99606207 Eh

Energy Value Units
HF -2488.9960621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9136 -2.1016 3.5184 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4690 -143.8392 -152.2441 -2.5655 -14.9396 -3.8181

JOB |

Energies

Energy Value Units
SCF Done: -2488.99606207 Eh

Energy Value Units
HF -2488.9960621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9136 -2.1016 3.5184 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4690 -143.8392 -152.2441 -2.5655 -14.9396 -3.8181

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.10525051 Eh

Energy Value Units
HF -2489.1052505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9158 -2.2170 3.5400 4.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2642 -143.1224 -151.3631 -2.0983 -14.9121 -3.5582

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