GENERAL INFO

Title: Coumaphos_CONF143_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388626
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: -2119.46213884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2695 -8.2075 -7.6544 12.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8731 -140.7161 -159.2509 26.8157 -10.9068 -3.2527

JOB |

Energies

Energy Value Units
SCF Done: -2119.46213884 Eh
Zero-point correction 0.283889 Eh
Thermal correction to Energy 0.307006 Eh
Thermal correction to Enthalpy 0.307950 Eh
Thermal correction to Gibbs Free Energy 0.227888 Eh
Sum of electronic and zero-point Energies -2119.178250 Eh
Sum of electronic and thermal Energies -2119.155133 Eh
Sum of electronic and thermal Enthalpies -2119.154189 Eh
Sum of electronic and thermal Free Energies -2119.234251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2695 -8.2075 -7.6544 12.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8731 -140.7161 -159.2509 26.8157 -10.9068 -3.2527

JOB |

Energies

Energy Value Units
SCF Done: -2119.46213884 Eh

Energy Value Units
HF -2119.4621388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2695 -8.2075 -7.6544 12.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8731 -140.7161 -159.2509 26.8157 -10.9068 -3.2527

JOB |

Energies

Energy Value Units
SCF Done: -2119.46213884 Eh

Energy Value Units
HF -2119.4621388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2695 -8.2075 -7.6544 12.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8731 -140.7161 -159.2509 26.8157 -10.9068 -3.2527

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2119.57130997 Eh

Energy Value Units
HF -2119.57131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3906 -7.8910 -7.6232 12.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2217 -140.1655 -158.3914 26.8403 -11.0005 -2.9787

Report data Creative Commons License
This HTML file Creative Commons License