GENERAL INFO

Title: Profenofos_CONF271_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387944
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: -4428.16270721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 -0.5029 -2.8610 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5477 -133.1938 -145.9632 12.2215 12.9853 -4.1893

JOB |

Energies

Energy Value Units
SCF Done: -4428.16270721 Eh
Zero-point correction 0.247641 Eh
Thermal correction to Energy 0.268316 Eh
Thermal correction to Enthalpy 0.269260 Eh
Thermal correction to Gibbs Free Energy 0.195292 Eh
Sum of electronic and zero-point Energies -4427.915066 Eh
Sum of electronic and thermal Energies -4427.894392 Eh
Sum of electronic and thermal Enthalpies -4427.893447 Eh
Sum of electronic and thermal Free Energies -4427.967415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 -0.5029 -2.8610 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5477 -133.1938 -145.9632 12.2215 12.9853 -4.1893

JOB |

Energies

Energy Value Units
SCF Done: -4428.16270721 Eh

Energy Value Units
HF -4428.1627072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 -0.5029 -2.8610 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5477 -133.1938 -145.9632 12.2215 12.9853 -4.1893

JOB |

Energies

Energy Value Units
SCF Done: -4428.16270721 Eh

Energy Value Units
HF -4428.1627072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 -0.5029 -2.8610 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5477 -133.1938 -145.9632 12.2215 12.9853 -4.1893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4428.25658455 Eh

Energy Value Units
HF -4428.2565845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6067 -0.5965 -2.7613 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8455 -132.5992 -145.1680 12.1949 12.5445 -4.3528

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