GENERAL INFO

Title: Chlorfenvinphos_CONF143_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388678
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: -2488.98679927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8747 -0.6459 -7.0322 7.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3790 -144.6404 -144.2837 -13.2624 18.1269 5.8657

JOB |

Energies

Energy Value Units
SCF Done: -2488.98679927 Eh
Zero-point correction 0.246716 Eh
Thermal correction to Energy 0.268680 Eh
Thermal correction to Enthalpy 0.269624 Eh
Thermal correction to Gibbs Free Energy 0.192431 Eh
Sum of electronic and zero-point Energies -2488.740084 Eh
Sum of electronic and thermal Energies -2488.718120 Eh
Sum of electronic and thermal Enthalpies -2488.717175 Eh
Sum of electronic and thermal Free Energies -2488.794368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8747 -0.6459 -7.0322 7.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3790 -144.6404 -144.2837 -13.2624 18.1269 5.8657

JOB |

Energies

Energy Value Units
SCF Done: -2488.98679927 Eh

Energy Value Units
HF -2488.9867993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8747 -0.6459 -7.0322 7.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3790 -144.6404 -144.2837 -13.2624 18.1269 5.8657

JOB |

Energies

Energy Value Units
SCF Done: -2488.98679927 Eh

Energy Value Units
HF -2488.9867993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8747 -0.6459 -7.0322 7.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3790 -144.6404 -144.2837 -13.2624 18.1269 5.8657

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.09518753 Eh

Energy Value Units
HF -2489.0951875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9715 -0.5848 -6.8385 6.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2017 -144.4056 -143.4264 -13.2107 17.6881 5.8881

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