GENERAL INFO

Title: Profenofos_CONF801_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387942
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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

JOB |

Energies

Energy Value Units
SCF Done: -4428.16125535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 3.0646 2.8315 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7695 -149.9951 -136.5074 16.4258 4.8544 -5.4777

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Energies

Energy Value Units
SCF Done: -4428.16125535 Eh
Zero-point correction 0.247388 Eh
Thermal correction to Energy 0.268236 Eh
Thermal correction to Enthalpy 0.269180 Eh
Thermal correction to Gibbs Free Energy 0.194541 Eh
Sum of electronic and zero-point Energies -4427.913868 Eh
Sum of electronic and thermal Energies -4427.893020 Eh
Sum of electronic and thermal Enthalpies -4427.892076 Eh
Sum of electronic and thermal Free Energies -4427.966715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 3.0646 2.8315 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7695 -149.9951 -136.5074 16.4258 4.8544 -5.4777

JOB |

Energies

Energy Value Units
SCF Done: -4428.16125535 Eh

Energy Value Units
HF -4428.1612553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 3.0646 2.8315 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7695 -149.9951 -136.5074 16.4258 4.8544 -5.4777

JOB |

Energies

Energy Value Units
SCF Done: -4428.16125535 Eh

Energy Value Units
HF -4428.1612553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 3.0646 2.8315 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7695 -149.9951 -136.5074 16.4258 4.8544 -5.4777

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4428.25549514 Eh

Energy Value Units
HF -4428.2554951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0775 3.1835 2.6824 4.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4265 -149.5648 -135.6158 16.5295 4.7633 -5.4155

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