GENERAL INFO

Title: Coumaphos_CONF108_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388632
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: -2119.46889102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2051 -5.0254 -3.6036 8.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9370 -140.7138 -159.3357 31.3211 -21.2862 2.9921

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Energies

Energy Value Units
SCF Done: -2119.46889102 Eh
Zero-point correction 0.284715 Eh
Thermal correction to Energy 0.307446 Eh
Thermal correction to Enthalpy 0.308391 Eh
Thermal correction to Gibbs Free Energy 0.230645 Eh
Sum of electronic and zero-point Energies -2119.184176 Eh
Sum of electronic and thermal Energies -2119.161445 Eh
Sum of electronic and thermal Enthalpies -2119.160500 Eh
Sum of electronic and thermal Free Energies -2119.238246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2051 -5.0254 -3.6036 8.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9370 -140.7138 -159.3357 31.3211 -21.2862 2.9921

JOB |

Energies

Energy Value Units
SCF Done: -2119.46889102 Eh

Energy Value Units
HF -2119.468891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2051 -5.0254 -3.6036 8.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9370 -140.7138 -159.3357 31.3211 -21.2862 2.9921

JOB |

Energies

Energy Value Units
SCF Done: -2119.46889102 Eh

Energy Value Units
HF -2119.468891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2051 -5.0254 -3.6036 8.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9370 -140.7138 -159.3357 31.3211 -21.2862 2.9921

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2119.57869474 Eh

Energy Value Units
HF -2119.5786947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2610 -4.7191 -3.6101 7.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6327 -140.2506 -158.1352 31.2919 -21.0784 3.1425

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