GENERAL INFO

Title: iprobenfos_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398478
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H21O3PS
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: -1473.66602924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 0.6468 -0.6667 0.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1375 -111.0433 -130.5916 4.7033 -1.6665 1.1197

JOB |

Energies

Energy Value Units
SCF Done: -1473.66602924 Eh
Zero-point correction 0.322953 Eh
Thermal correction to Energy 0.343801 Eh
Thermal correction to Enthalpy 0.344746 Eh
Thermal correction to Gibbs Free Energy 0.270871 Eh
Sum of electronic and zero-point Energies -1473.343077 Eh
Sum of electronic and thermal Energies -1473.322228 Eh
Sum of electronic and thermal Enthalpies -1473.321284 Eh
Sum of electronic and thermal Free Energies -1473.395158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 0.6468 -0.6667 0.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1375 -111.0433 -130.5916 4.7033 -1.6665 1.1197

JOB |

Energies

Energy Value Units
SCF Done: -1473.66602924 Eh

Energy Value Units
HF -1473.6660292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 0.6468 -0.6667 0.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1375 -111.0433 -130.5916 4.7033 -1.6665 1.1197

JOB |

Energies

Energy Value Units
SCF Done: -1473.66602924 Eh

Energy Value Units
HF -1473.6660292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 0.6468 -0.6667 0.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1375 -111.0433 -130.5916 4.7033 -1.6665 1.1197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1473.75491883 Eh

Energy Value Units
HF -1473.7549188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1038 0.6230 -0.8447 1.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1353 -110.9539 -129.7446 4.4950 -1.3176 0.9635

Report data Creative Commons License
This HTML file Creative Commons License