GENERAL INFO

Title: Chlorfenvinphos_CONF561_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388674
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: -2488.98744567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0041 -1.2894 2.9646 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9251 -148.6567 -142.9801 -12.0084 -21.7002 -7.8103

JOB |

Energies

Energy Value Units
SCF Done: -2488.98744567 Eh
Zero-point correction 0.246661 Eh
Thermal correction to Energy 0.268721 Eh
Thermal correction to Enthalpy 0.269666 Eh
Thermal correction to Gibbs Free Energy 0.192192 Eh
Sum of electronic and zero-point Energies -2488.740784 Eh
Sum of electronic and thermal Energies -2488.718724 Eh
Sum of electronic and thermal Enthalpies -2488.717780 Eh
Sum of electronic and thermal Free Energies -2488.795254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0041 -1.2894 2.9646 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9251 -148.6567 -142.9801 -12.0084 -21.7002 -7.8103

JOB |

Energies

Energy Value Units
SCF Done: -2488.98744567 Eh

Energy Value Units
HF -2488.9874457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0041 -1.2894 2.9646 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9251 -148.6567 -142.9801 -12.0084 -21.7002 -7.8103

JOB |

Energies

Energy Value Units
SCF Done: -2488.98744567 Eh

Energy Value Units
HF -2488.9874457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0041 -1.2894 2.9646 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9251 -148.6567 -142.9801 -12.0084 -21.7002 -7.8103

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.09566699 Eh

Energy Value Units
HF -2489.095667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9198 -1.1539 2.8885 4.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3802 -148.3789 -142.2253 -12.0489 -21.2646 -7.8147

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