GENERAL INFO

Title: iprobenfos_CONF328_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398479
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: -1473.66596775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5838 -1.3017 -1.5223 2.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8105 -118.8258 -128.0862 10.1244 -3.1420 1.6633

JOB |

Energies

Energy Value Units
SCF Done: -1473.66596775 Eh
Zero-point correction 0.323178 Eh
Thermal correction to Energy 0.343981 Eh
Thermal correction to Enthalpy 0.344925 Eh
Thermal correction to Gibbs Free Energy 0.271800 Eh
Sum of electronic and zero-point Energies -1473.342789 Eh
Sum of electronic and thermal Energies -1473.321987 Eh
Sum of electronic and thermal Enthalpies -1473.321043 Eh
Sum of electronic and thermal Free Energies -1473.394168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5838 -1.3017 -1.5223 2.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8105 -118.8258 -128.0862 10.1244 -3.1420 1.6633

JOB |

Energies

Energy Value Units
SCF Done: -1473.66596775 Eh

Energy Value Units
HF -1473.6659677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5838 -1.3017 -1.5223 2.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8105 -118.8258 -128.0862 10.1245 -3.1420 1.6633

JOB |

Energies

Energy Value Units
SCF Done: -1473.66596775 Eh

Energy Value Units
HF -1473.6659677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5838 -1.3017 -1.5223 2.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8105 -118.8258 -128.0862 10.1245 -3.1420 1.6633

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1473.75505648 Eh

Energy Value Units
HF -1473.7550565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4085 -1.1642 -1.6479 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7520 -118.2161 -127.3999 9.5052 -2.7425 1.4502

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