GENERAL INFO

Title: Profenofos_CONF137_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387937
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: -4428.15341484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1682 -0.7150 -3.3445 3.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5147 -133.5875 -145.5061 14.3370 14.0677 -5.1248

JOB |

Energies

Energy Value Units
SCF Done: -4428.15341484 Eh
Zero-point correction 0.247299 Eh
Thermal correction to Energy 0.268045 Eh
Thermal correction to Enthalpy 0.268989 Eh
Thermal correction to Gibbs Free Energy 0.194908 Eh
Sum of electronic and zero-point Energies -4427.906116 Eh
Sum of electronic and thermal Energies -4427.885370 Eh
Sum of electronic and thermal Enthalpies -4427.884426 Eh
Sum of electronic and thermal Free Energies -4427.958507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1682 -0.7150 -3.3445 3.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5147 -133.5875 -145.5061 14.3370 14.0677 -5.1248

JOB |

Energies

Energy Value Units
SCF Done: -4428.15341484 Eh

Energy Value Units
HF -4428.1534148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1682 -0.7150 -3.3445 3.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5147 -133.5875 -145.5061 14.3370 14.0677 -5.1248

JOB |

Energies

Energy Value Units
SCF Done: -4428.15341484 Eh

Energy Value Units
HF -4428.1534148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1682 -0.7150 -3.3445 3.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5147 -133.5875 -145.5061 14.3370 14.0677 -5.1248

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4428.24677499 Eh

Energy Value Units
HF -4428.246775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9346 -0.7995 -3.2206 3.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9011 -133.0283 -144.6459 14.2564 13.5886 -5.3411

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