GENERAL INFO

Title: Coumaphos_CONF143_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388631
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

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Energies

Energy Value Units
SCF Done: -2119.46966520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0812 -7.6256 -7.1743 11.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1546 -141.2907 -158.7608 24.6836 -9.6870 -3.5244

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Energies

Energy Value Units
SCF Done: -2119.46966520 Eh
Zero-point correction 0.283908 Eh
Thermal correction to Energy 0.307133 Eh
Thermal correction to Enthalpy 0.308077 Eh
Thermal correction to Gibbs Free Energy 0.227220 Eh
Sum of electronic and zero-point Energies -2119.185757 Eh
Sum of electronic and thermal Energies -2119.162533 Eh
Sum of electronic and thermal Enthalpies -2119.161588 Eh
Sum of electronic and thermal Free Energies -2119.242445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0812 -7.6256 -7.1743 11.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1546 -141.2907 -158.7608 24.6836 -9.6870 -3.5244

JOB |

Energies

Energy Value Units
SCF Done: -2119.46966520 Eh

Energy Value Units
HF -2119.4696652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0812 -7.6256 -7.1743 11.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1546 -141.2907 -158.7608 24.6836 -9.6870 -3.5244

JOB |

Energies

Energy Value Units
SCF Done: -2119.46966520 Eh

Energy Value Units
HF -2119.4696652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0812 -7.6256 -7.1743 11.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1546 -141.2907 -158.7608 24.6836 -9.6870 -3.5244

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2119.57948693 Eh

Energy Value Units
HF -2119.5794869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1930 -7.3104 -7.1242 11.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5066 -140.7022 -157.9097 24.6473 -9.8000 -3.2569

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