GENERAL INFO

Title: Coumaphos_CONF152_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388623
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2119.46169616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7016 8.9857 -5.9653 12.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3639 -138.8512 -160.1458 -32.1482 -13.9470 0.9426

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Energies

Energy Value Units
SCF Done: -2119.46169616 Eh
Zero-point correction 0.284167 Eh
Thermal correction to Energy 0.307025 Eh
Thermal correction to Enthalpy 0.307969 Eh
Thermal correction to Gibbs Free Energy 0.229829 Eh
Sum of electronic and zero-point Energies -2119.177529 Eh
Sum of electronic and thermal Energies -2119.154671 Eh
Sum of electronic and thermal Enthalpies -2119.153727 Eh
Sum of electronic and thermal Free Energies -2119.231867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7016 8.9857 -5.9653 12.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3639 -138.8512 -160.1458 -32.1482 -13.9470 0.9426

JOB |

Energies

Energy Value Units
SCF Done: -2119.46169616 Eh

Energy Value Units
HF -2119.4616962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7016 8.9857 -5.9653 12.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3639 -138.8512 -160.1458 -32.1482 -13.9470 0.9426

JOB |

Energies

Energy Value Units
SCF Done: -2119.46169616 Eh

Energy Value Units
HF -2119.4616962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7016 8.9857 -5.9653 12.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3639 -138.8512 -160.1458 -32.1482 -13.9470 0.9426

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2119.57097279 Eh

Energy Value Units
HF -2119.5709728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8112 8.8793 -5.9655 12.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4625 -138.5393 -159.0457 -31.0869 -13.9101 1.2125

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