GENERAL INFO

Title: Chlorfenvinphos_CONF406_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388676
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: -2488.98645740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1843 -4.5843 -7.5286 8.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9107 -143.3318 -151.5231 0.9669 16.3863 0.5292

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Energies

Energy Value Units
SCF Done: -2488.98645740 Eh
Zero-point correction 0.246741 Eh
Thermal correction to Energy 0.268637 Eh
Thermal correction to Enthalpy 0.269581 Eh
Thermal correction to Gibbs Free Energy 0.193141 Eh
Sum of electronic and zero-point Energies -2488.739716 Eh
Sum of electronic and thermal Energies -2488.717821 Eh
Sum of electronic and thermal Enthalpies -2488.716876 Eh
Sum of electronic and thermal Free Energies -2488.793316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1843 -4.5843 -7.5286 8.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9107 -143.3318 -151.5231 0.9669 16.3863 0.5292

JOB |

Energies

Energy Value Units
SCF Done: -2488.98645740 Eh

Energy Value Units
HF -2488.9864574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1843 -4.5843 -7.5286 8.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9107 -143.3318 -151.5231 0.9669 16.3863 0.5292

JOB |

Energies

Energy Value Units
SCF Done: -2488.98645740 Eh

Energy Value Units
HF -2488.9864574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1843 -4.5843 -7.5286 8.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9107 -143.3318 -151.5231 0.9669 16.3863 0.5292

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.09486809 Eh

Energy Value Units
HF -2489.0948681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1982 -4.6772 -7.4404 8.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7718 -142.6549 -150.6454 1.4345 16.3142 0.3608

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