GENERAL INFO

Title: Chlorfenvinphos_CONF548_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388675
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2488.98649307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 -2.1427 3.9639 4.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3578 -143.5173 -152.7422 -3.0060 -16.1635 -4.2916

JOB |

Energies

Energy Value Units
SCF Done: -2488.98649307 Eh
Zero-point correction 0.246557 Eh
Thermal correction to Energy 0.268593 Eh
Thermal correction to Enthalpy 0.269537 Eh
Thermal correction to Gibbs Free Energy 0.192157 Eh
Sum of electronic and zero-point Energies -2488.739936 Eh
Sum of electronic and thermal Energies -2488.717900 Eh
Sum of electronic and thermal Enthalpies -2488.716956 Eh
Sum of electronic and thermal Free Energies -2488.794337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 -2.1427 3.9639 4.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3578 -143.5173 -152.7422 -3.0060 -16.1635 -4.2916

JOB |

Energies

Energy Value Units
SCF Done: -2488.98649307 Eh

Energy Value Units
HF -2488.9864931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 -2.1427 3.9639 4.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3578 -143.5173 -152.7422 -3.0060 -16.1635 -4.2916

JOB |

Energies

Energy Value Units
SCF Done: -2488.98649307 Eh

Energy Value Units
HF -2488.9864931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 -2.1427 3.9639 4.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3578 -143.5173 -152.7422 -3.0060 -16.1635 -4.2916

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.09510418 Eh

Energy Value Units
HF -2489.0951042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7421 -2.2747 3.9963 4.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1698 -142.7912 -151.8527 -2.5095 -16.1555 -4.0295

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