GENERAL INFO

Title: iprobenfos_CONF450_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398474
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: -1473.65841137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4051 -0.8460 7.4516 7.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8919 -111.0519 -132.2270 6.7226 -16.9910 4.3735

JOB |

Energies

Energy Value Units
SCF Done: -1473.65841137 Eh
Zero-point correction 0.323075 Eh
Thermal correction to Energy 0.343745 Eh
Thermal correction to Enthalpy 0.344689 Eh
Thermal correction to Gibbs Free Energy 0.272613 Eh
Sum of electronic and zero-point Energies -1473.335336 Eh
Sum of electronic and thermal Energies -1473.314666 Eh
Sum of electronic and thermal Enthalpies -1473.313722 Eh
Sum of electronic and thermal Free Energies -1473.385799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4051 -0.8460 7.4516 7.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8919 -111.0519 -132.2270 6.7226 -16.9910 4.3735

JOB |

Energies

Energy Value Units
SCF Done: -1473.65841137 Eh

Energy Value Units
HF -1473.6584114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4051 -0.8460 7.4516 7.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8919 -111.0519 -132.2270 6.7226 -16.9910 4.3735

JOB |

Energies

Energy Value Units
SCF Done: -1473.65841137 Eh

Energy Value Units
HF -1473.6584114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4051 -0.8460 7.4516 7.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8919 -111.0519 -132.2270 6.7226 -16.9910 4.3735

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1473.74672065 Eh

Energy Value Units
HF -1473.7467206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5051 -0.8666 7.3513 7.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8064 -110.9039 -131.4788 6.6120 -16.8214 4.2150

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