GENERAL INFO

Title: Chlorfenvinphos_CONF382_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388681
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

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Energies

Energy Value Units
SCF Done: -2488.99606211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 -2.1031 3.5151 4.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4669 -143.8378 -152.2389 -2.5641 -14.9313 -3.8099

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Energies

Energy Value Units
SCF Done: -2488.99606211 Eh
Zero-point correction 0.246575 Eh
Thermal correction to Energy 0.268611 Eh
Thermal correction to Enthalpy 0.269555 Eh
Thermal correction to Gibbs Free Energy 0.191688 Eh
Sum of electronic and zero-point Energies -2488.749487 Eh
Sum of electronic and thermal Energies -2488.727451 Eh
Sum of electronic and thermal Enthalpies -2488.726507 Eh
Sum of electronic and thermal Free Energies -2488.804374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 -2.1031 3.5151 4.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4669 -143.8378 -152.2389 -2.5641 -14.9313 -3.8099

JOB |

Energies

Energy Value Units
SCF Done: -2488.99606211 Eh

Energy Value Units
HF -2488.9960621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 -2.1031 3.5151 4.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4669 -143.8378 -152.2389 -2.5641 -14.9313 -3.8099

JOB |

Energies

Energy Value Units
SCF Done: -2488.99606211 Eh

Energy Value Units
HF -2488.9960621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 -2.1031 3.5151 4.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4669 -143.8378 -152.2389 -2.5641 -14.9313 -3.8099

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2489.10525249 Eh

Energy Value Units
HF -2489.1052525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9161 -2.2184 3.5368 4.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2627 -143.1214 -151.3578 -2.0970 -14.9041 -3.5503

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