GENERAL INFO

Title: Coumaphos_CONF160_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388629
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: -2119.46967294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9833 6.5527 -4.4611 9.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9606 -140.4894 -158.9515 -34.7989 -22.7694 -3.9522

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Energies

Energy Value Units
SCF Done: -2119.46967294 Eh
Zero-point correction 0.283774 Eh
Thermal correction to Energy 0.307087 Eh
Thermal correction to Enthalpy 0.308031 Eh
Thermal correction to Gibbs Free Energy 0.226723 Eh
Sum of electronic and zero-point Energies -2119.185899 Eh
Sum of electronic and thermal Energies -2119.162586 Eh
Sum of electronic and thermal Enthalpies -2119.161642 Eh
Sum of electronic and thermal Free Energies -2119.242950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9833 6.5527 -4.4611 9.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9606 -140.4894 -158.9515 -34.7989 -22.7694 -3.9522

JOB |

Energies

Energy Value Units
SCF Done: -2119.46967294 Eh

Energy Value Units
HF -2119.4696729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9833 6.5527 -4.4611 9.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9606 -140.4894 -158.9515 -34.7989 -22.7694 -3.9522

JOB |

Energies

Energy Value Units
SCF Done: -2119.46967294 Eh

Energy Value Units
HF -2119.4696729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9833 6.5527 -4.4611 9.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9606 -140.4894 -158.9515 -34.7989 -22.7694 -3.9522

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2119.57945651 Eh

Energy Value Units
HF -2119.5794565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1012 6.4343 -4.4912 9.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7591 -139.9626 -158.0830 -33.7301 -22.5575 -3.6414

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