GENERAL INFO

Title: iprobenfos_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398482
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: -1473.66755921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2426 1.1254 -4.7204 4.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4880 -116.4480 -129.8869 -3.8025 -2.0501 2.9699

JOB |

Energies

Energy Value Units
SCF Done: -1473.66755921 Eh
Zero-point correction 0.323237 Eh
Thermal correction to Energy 0.343972 Eh
Thermal correction to Enthalpy 0.344916 Eh
Thermal correction to Gibbs Free Energy 0.271777 Eh
Sum of electronic and zero-point Energies -1473.344322 Eh
Sum of electronic and thermal Energies -1473.323587 Eh
Sum of electronic and thermal Enthalpies -1473.322643 Eh
Sum of electronic and thermal Free Energies -1473.395782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2426 1.1254 -4.7204 4.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4880 -116.4480 -129.8869 -3.8025 -2.0501 2.9699

JOB |

Energies

Energy Value Units
SCF Done: -1473.66755921 Eh

Energy Value Units
HF -1473.6675592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2426 1.1254 -4.7204 4.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4880 -116.4480 -129.8869 -3.8025 -2.0501 2.9699

JOB |

Energies

Energy Value Units
SCF Done: -1473.66755921 Eh

Energy Value Units
HF -1473.6675592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2426 1.1254 -4.7204 4.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4880 -116.4480 -129.8869 -3.8025 -2.0501 2.9699

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1473.75632555 Eh

Energy Value Units
HF -1473.7563256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2491 1.2204 -4.6450 4.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5089 -116.0612 -129.2752 -3.4949 -2.2063 2.9418

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