GENERAL INFO

Title: Coumaphos_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388628
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClO5PS
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: -2119.46920374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3660 3.3581 -2.5504 6.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6367 -151.3994 -151.7189 49.0895 18.1805 -8.5432

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Energies

Energy Value Units
SCF Done: -2119.46920374 Eh
Zero-point correction 0.284367 Eh
Thermal correction to Energy 0.307284 Eh
Thermal correction to Enthalpy 0.308229 Eh
Thermal correction to Gibbs Free Energy 0.229006 Eh
Sum of electronic and zero-point Energies -2119.184837 Eh
Sum of electronic and thermal Energies -2119.161919 Eh
Sum of electronic and thermal Enthalpies -2119.160975 Eh
Sum of electronic and thermal Free Energies -2119.240197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3660 3.3581 -2.5504 6.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6367 -151.3994 -151.7189 49.0895 18.1805 -8.5432

JOB |

Energies

Energy Value Units
SCF Done: -2119.46920374 Eh

Energy Value Units
HF -2119.4692037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3660 3.3581 -2.5504 6.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6367 -151.3994 -151.7189 49.0895 18.1805 -8.5432

JOB |

Energies

Energy Value Units
SCF Done: -2119.46920374 Eh

Energy Value Units
HF -2119.4692037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3660 3.3581 -2.5504 6.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6367 -151.3994 -151.7189 49.0895 18.1805 -8.5432

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2119.57889054 Eh

Energy Value Units
HF -2119.5788905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4709 3.2856 -2.6814 6.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0944 -150.6828 -150.9907 47.8213 18.1657 -8.4523

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