GENERAL INFO

Title: iprobenfos_CONF240_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398475
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: -1473.65849414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2929 -3.8004 -5.2092 7.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0067 -121.9906 -118.9888 16.8729 11.5474 -6.6742

JOB |

Energies

Energy Value Units
SCF Done: -1473.65849414 Eh
Zero-point correction 0.323233 Eh
Thermal correction to Energy 0.343877 Eh
Thermal correction to Enthalpy 0.344821 Eh
Thermal correction to Gibbs Free Energy 0.271951 Eh
Sum of electronic and zero-point Energies -1473.335261 Eh
Sum of electronic and thermal Energies -1473.314617 Eh
Sum of electronic and thermal Enthalpies -1473.313673 Eh
Sum of electronic and thermal Free Energies -1473.386543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2929 -3.8004 -5.2092 7.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0067 -121.9906 -118.9888 16.8729 11.5474 -6.6742

JOB |

Energies

Energy Value Units
SCF Done: -1473.65849414 Eh

Energy Value Units
HF -1473.6584941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2929 -3.8004 -5.2092 7.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0067 -121.9906 -118.9888 16.8729 11.5474 -6.6742

JOB |

Energies

Energy Value Units
SCF Done: -1473.65849414 Eh

Energy Value Units
HF -1473.6584941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2929 -3.8004 -5.2092 7.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0067 -121.9906 -118.9888 16.8729 11.5474 -6.6742

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1473.74667723 Eh

Energy Value Units
HF -1473.7466772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2521 -3.8948 -5.0615 7.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5962 -121.6362 -118.5891 16.6613 11.2371 -6.6729

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