GENERAL INFO

Title: Coumaphos_CONF152_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388630
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: -2119.46885918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4626 8.2867 -5.4405 11.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1137 -139.4469 -159.8447 -29.7561 -13.1845 1.1365

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Energies

Energy Value Units
SCF Done: -2119.46885918 Eh
Zero-point correction 0.284497 Eh
Thermal correction to Energy 0.307324 Eh
Thermal correction to Enthalpy 0.308268 Eh
Thermal correction to Gibbs Free Energy 0.230281 Eh
Sum of electronic and zero-point Energies -2119.184362 Eh
Sum of electronic and thermal Energies -2119.161536 Eh
Sum of electronic and thermal Enthalpies -2119.160591 Eh
Sum of electronic and thermal Free Energies -2119.238578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4626 8.2867 -5.4405 11.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1137 -139.4469 -159.8447 -29.7561 -13.1845 1.1365

JOB |

Energies

Energy Value Units
SCF Done: -2119.46885918 Eh

Energy Value Units
HF -2119.4688592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4626 8.2867 -5.4405 11.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1137 -139.4469 -159.8447 -29.7561 -13.1845 1.1365

JOB |

Energies

Energy Value Units
SCF Done: -2119.46885918 Eh

Energy Value Units
HF -2119.4688592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4626 8.2867 -5.4405 11.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1137 -139.4469 -159.8447 -29.7561 -13.1845 1.1365

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2119.57882080 Eh

Energy Value Units
HF -2119.5788208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5501 8.1742 -5.4227 11.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2990 -139.0986 -158.7288 -28.6548 -13.1263 1.4012

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