GENERAL INFO

Title: Coumaphos_CONF144_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388625
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: -2119.46213845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2669 -8.2054 -7.6533 12.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8850 -140.7174 -159.2575 -26.8286 10.9473 -3.2389

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Energies

Energy Value Units
SCF Done: -2119.46213845 Eh
Zero-point correction 0.283891 Eh
Thermal correction to Energy 0.307007 Eh
Thermal correction to Enthalpy 0.307951 Eh
Thermal correction to Gibbs Free Energy 0.227902 Eh
Sum of electronic and zero-point Energies -2119.178248 Eh
Sum of electronic and thermal Energies -2119.155131 Eh
Sum of electronic and thermal Enthalpies -2119.154187 Eh
Sum of electronic and thermal Free Energies -2119.234236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2669 -8.2054 -7.6533 12.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8850 -140.7174 -159.2575 -26.8286 10.9473 -3.2389

JOB |

Energies

Energy Value Units
SCF Done: -2119.46213845 Eh

Energy Value Units
HF -2119.4621385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2669 -8.2054 -7.6533 12.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8850 -140.7174 -159.2575 -26.8286 10.9473 -3.2389

JOB |

Energies

Energy Value Units
SCF Done: -2119.46213845 Eh

Energy Value Units
HF -2119.4621385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2669 -8.2054 -7.6533 12.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8850 -140.7174 -159.2575 -26.8286 10.9473 -3.2389

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2119.57131003 Eh

Energy Value Units
HF -2119.57131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3880 -7.8890 -7.6222 12.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2336 -140.1669 -158.3978 -26.8531 11.0401 -2.9651

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