GENERAL INFO

Title: Profenofos_CONF198_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387941
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: -4428.16158500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6362 1.0283 -3.1326 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5952 -135.2244 -147.4344 3.8234 -12.5834 5.5912

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Energies

Energy Value Units
SCF Done: -4428.16158500 Eh
Zero-point correction 0.247203 Eh
Thermal correction to Energy 0.268084 Eh
Thermal correction to Enthalpy 0.269028 Eh
Thermal correction to Gibbs Free Energy 0.193205 Eh
Sum of electronic and zero-point Energies -4427.914382 Eh
Sum of electronic and thermal Energies -4427.893501 Eh
Sum of electronic and thermal Enthalpies -4427.892557 Eh
Sum of electronic and thermal Free Energies -4427.968380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6362 1.0283 -3.1326 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5952 -135.2244 -147.4344 3.8234 -12.5834 5.5912

JOB |

Energies

Energy Value Units
SCF Done: -4428.16158500 Eh

Energy Value Units
HF -4428.161585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6362 1.0283 -3.1326 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5952 -135.2244 -147.4344 3.8234 -12.5834 5.5912

JOB |

Energies

Energy Value Units
SCF Done: -4428.16158500 Eh

Energy Value Units
HF -4428.161585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6362 1.0283 -3.1326 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5952 -135.2244 -147.4344 3.8234 -12.5834 5.5912

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4428.25571842 Eh

Energy Value Units
HF -4428.2557184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7644 1.1268 -2.9911 4.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5831 -134.5542 -146.5543 3.6765 -12.1697 5.8112

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