GENERAL INFO

Title: iprobenfos_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398477
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1473.65866915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2129 1.0238 -5.5271 5.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0022 -115.4076 -130.2392 -4.0724 -2.4388 3.0418

JOB |

Energies

Energy Value Units
SCF Done: -1473.65866915 Eh
Zero-point correction 0.323028 Eh
Thermal correction to Energy 0.343793 Eh
Thermal correction to Enthalpy 0.344737 Eh
Thermal correction to Gibbs Free Energy 0.271618 Eh
Sum of electronic and zero-point Energies -1473.335641 Eh
Sum of electronic and thermal Energies -1473.314876 Eh
Sum of electronic and thermal Enthalpies -1473.313932 Eh
Sum of electronic and thermal Free Energies -1473.387051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2129 1.0238 -5.5271 5.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0022 -115.4076 -130.2392 -4.0724 -2.4388 3.0418

JOB |

Energies

Energy Value Units
SCF Done: -1473.65866915 Eh

Energy Value Units
HF -1473.6586692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2129 1.0238 -5.5271 5.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0022 -115.4076 -130.2392 -4.0724 -2.4388 3.0418

JOB |

Energies

Energy Value Units
SCF Done: -1473.65866915 Eh

Energy Value Units
HF -1473.6586692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2129 1.0238 -5.5271 5.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0022 -115.4076 -130.2392 -4.0724 -2.4388 3.0418

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1473.74688770 Eh

Energy Value Units
HF -1473.7468877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2223 1.1319 -5.4502 5.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9977 -115.0247 -129.6190 -3.7435 -2.5982 3.0219

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