GENERAL INFO

Title: Profenofos_CONF732_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387938
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4428.15137396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 2.5503 3.7653 4.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8537 -148.1347 -138.0058 15.5685 9.0362 -7.9352

JOB |

Energies

Energy Value Units
SCF Done: -4428.15137396 Eh
Zero-point correction 0.247404 Eh
Thermal correction to Energy 0.268169 Eh
Thermal correction to Enthalpy 0.269113 Eh
Thermal correction to Gibbs Free Energy 0.194702 Eh
Sum of electronic and zero-point Energies -4427.903969 Eh
Sum of electronic and thermal Energies -4427.883205 Eh
Sum of electronic and thermal Enthalpies -4427.882261 Eh
Sum of electronic and thermal Free Energies -4427.956672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 2.5503 3.7653 4.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8537 -148.1347 -138.0058 15.5685 9.0362 -7.9352

JOB |

Energies

Energy Value Units
SCF Done: -4428.15137396 Eh

Energy Value Units
HF -4428.151374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 2.5503 3.7653 4.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8537 -148.1347 -138.0058 15.5685 9.0362 -7.9352

JOB |

Energies

Energy Value Units
SCF Done: -4428.15137396 Eh

Energy Value Units
HF -4428.151374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 2.5503 3.7653 4.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8537 -148.1347 -138.0058 15.5685 9.0362 -7.9352

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4428.24516752 Eh

Energy Value Units
HF -4428.2451675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1853 2.7208 3.6549 4.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5414 -147.7404 -137.1396 15.7328 8.9084 -8.0065

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