GENERAL INFO

Title: Coumaphos_CONF142_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388627
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: -2119.46121230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2073 12.7268 -4.2303 15.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2186 -152.9875 -149.3451 14.5004 4.5356 7.5130

JOB |

Energies

Energy Value Units
SCF Done: -2119.46121230 Eh
Zero-point correction 0.284078 Eh
Thermal correction to Energy 0.307021 Eh
Thermal correction to Enthalpy 0.307965 Eh
Thermal correction to Gibbs Free Energy 0.228689 Eh
Sum of electronic and zero-point Energies -2119.177135 Eh
Sum of electronic and thermal Energies -2119.154191 Eh
Sum of electronic and thermal Enthalpies -2119.153247 Eh
Sum of electronic and thermal Free Energies -2119.232524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2073 12.7268 -4.2303 15.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2186 -152.9875 -149.3451 14.5004 4.5356 7.5130

JOB |

Energies

Energy Value Units
SCF Done: -2119.46121230 Eh

Energy Value Units
HF -2119.4612123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2073 12.7268 -4.2303 15.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2186 -152.9875 -149.3451 14.5004 4.5356 7.5130

JOB |

Energies

Energy Value Units
SCF Done: -2119.46121230 Eh

Energy Value Units
HF -2119.4612123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2073 12.7268 -4.2303 15.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2186 -152.9875 -149.3451 14.5004 4.5356 7.5130

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2119.57037215 Eh

Energy Value Units
HF -2119.5703722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2362 12.4033 -4.3407 15.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9020 -152.0212 -148.6389 14.5041 4.8247 7.5308

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