GENERAL INFO

Title: Tetrachlorvinphos_CONF83_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387793
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
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: -2869.93707079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3937 -3.4474 3.7733 6.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5967 -131.9353 -155.2330 -9.0300 12.1579 2.5656

JOB |

Energies

Energy Value Units
SCF Done: -2869.93707079 Eh
Zero-point correction 0.180455 Eh
Thermal correction to Energy 0.201301 Eh
Thermal correction to Enthalpy 0.202245 Eh
Thermal correction to Gibbs Free Energy 0.127828 Eh
Sum of electronic and zero-point Energies -2869.756616 Eh
Sum of electronic and thermal Energies -2869.735770 Eh
Sum of electronic and thermal Enthalpies -2869.734826 Eh
Sum of electronic and thermal Free Energies -2869.809243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3937 -3.4474 3.7733 6.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5967 -131.9353 -155.2330 -9.0300 12.1579 2.5656

JOB |

Energies

Energy Value Units
SCF Done: -2869.93707079 Eh

Energy Value Units
HF -2869.9370708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3937 -3.4474 3.7733 6.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5967 -131.9353 -155.2330 -9.0300 12.1579 2.5656

JOB |

Energies

Energy Value Units
SCF Done: -2869.93707079 Eh

Energy Value Units
HF -2869.9370708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3937 -3.4474 3.7733 6.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5967 -131.9353 -155.2330 -9.0300 12.1579 2.5656

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2870.04715086 Eh

Energy Value Units
HF -2870.0471509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1942 -3.5083 3.8383 6.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2724 -131.4326 -154.5384 -9.3352 11.7782 2.6542

Report data Creative Commons License
This HTML file Creative Commons License