GENERAL INFO

Title: iprobenfos_CONF275_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398480
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: -1473.66730929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3338 -0.7233 -5.1513 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3711 -117.4775 -125.7350 8.3391 16.7580 -4.1435

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Energies

Energy Value Units
SCF Done: -1473.66730929 Eh
Zero-point correction 0.323119 Eh
Thermal correction to Energy 0.343873 Eh
Thermal correction to Enthalpy 0.344817 Eh
Thermal correction to Gibbs Free Energy 0.271817 Eh
Sum of electronic and zero-point Energies -1473.344190 Eh
Sum of electronic and thermal Energies -1473.323436 Eh
Sum of electronic and thermal Enthalpies -1473.322492 Eh
Sum of electronic and thermal Free Energies -1473.395492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3338 -0.7233 -5.1513 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3711 -117.4774 -125.7350 8.3391 16.7580 -4.1435

JOB |

Energies

Energy Value Units
SCF Done: -1473.66730929 Eh

Energy Value Units
HF -1473.6673093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3338 -0.7233 -5.1513 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3711 -117.4775 -125.7350 8.3391 16.7580 -4.1435

JOB |

Energies

Energy Value Units
SCF Done: -1473.66730929 Eh

Energy Value Units
HF -1473.6673093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3338 -0.7233 -5.1513 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3711 -117.4775 -125.7350 8.3391 16.7580 -4.1435

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1473.75596135 Eh

Energy Value Units
HF -1473.7559614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3356 -0.8423 -5.1109 6.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1127 -117.0044 -125.2850 8.2831 16.5127 -4.1233

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