GENERAL INFO

Title: iprobenfos_CONF274_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398481
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: -1473.66730899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3347 -0.7248 5.1500 6.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3739 -117.4798 -125.7289 -8.3442 16.7550 4.1447

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Energies

Energy Value Units
SCF Done: -1473.66730899 Eh
Zero-point correction 0.323116 Eh
Thermal correction to Energy 0.343872 Eh
Thermal correction to Enthalpy 0.344816 Eh
Thermal correction to Gibbs Free Energy 0.271800 Eh
Sum of electronic and zero-point Energies -1473.344193 Eh
Sum of electronic and thermal Energies -1473.323437 Eh
Sum of electronic and thermal Enthalpies -1473.322493 Eh
Sum of electronic and thermal Free Energies -1473.395509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3347 -0.7248 5.1500 6.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3739 -117.4798 -125.7289 -8.3442 16.7550 4.1447

JOB |

Energies

Energy Value Units
SCF Done: -1473.66730899 Eh

Energy Value Units
HF -1473.667309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3347 -0.7248 5.1500 6.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3739 -117.4798 -125.7289 -8.3442 16.7550 4.1447

JOB |

Energies

Energy Value Units
SCF Done: -1473.66730899 Eh

Energy Value Units
HF -1473.667309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3347 -0.7248 5.1500 6.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3739 -117.4798 -125.7289 -8.3442 16.7550 4.1447

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1473.75596075 Eh

Energy Value Units
HF -1473.7559607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3365 -0.8438 5.1095 6.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1155 -117.0068 -125.2790 -8.2881 16.5097 4.1245

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