GENERAL INFO

Title: Coumaphos_CONF151_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388624
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: -2119.46104230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0873 -13.3824 4.4441 14.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4900 -156.3282 -144.1528 -7.4641 3.5857 4.4013

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Energies

Energy Value Units
SCF Done: -2119.46104230 Eh
Zero-point correction 0.284038 Eh
Thermal correction to Energy 0.306960 Eh
Thermal correction to Enthalpy 0.307904 Eh
Thermal correction to Gibbs Free Energy 0.229007 Eh
Sum of electronic and zero-point Energies -2119.177005 Eh
Sum of electronic and thermal Energies -2119.154082 Eh
Sum of electronic and thermal Enthalpies -2119.153138 Eh
Sum of electronic and thermal Free Energies -2119.232035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0873 -13.3824 4.4441 14.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4901 -156.3282 -144.1528 -7.4641 3.5857 4.4013

JOB |

Energies

Energy Value Units
SCF Done: -2119.46104230 Eh

Energy Value Units
HF -2119.4610423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0873 -13.3824 4.4441 14.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4900 -156.3282 -144.1528 -7.4641 3.5857 4.4013

JOB |

Energies

Energy Value Units
SCF Done: -2119.46104230 Eh

Energy Value Units
HF -2119.4610423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0873 -13.3824 4.4441 14.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4900 -156.3282 -144.1528 -7.4641 3.5857 4.4013

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2119.57022014 Eh

Energy Value Units
HF -2119.5702201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2643 -13.2132 4.1933 14.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3008 -155.7399 -143.2761 -7.0924 3.8420 4.1536

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