GENERAL INFO

Title: Tetrachlorvinphos_CONF118_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387797
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: -2869.93676374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 -0.2263 1.5353 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1512 -138.3409 -154.9215 1.6412 -3.9004 1.2016

JOB |

Energies

Energy Value Units
SCF Done: -2869.93676374 Eh
Zero-point correction 0.180577 Eh
Thermal correction to Energy 0.201437 Eh
Thermal correction to Enthalpy 0.202381 Eh
Thermal correction to Gibbs Free Energy 0.127716 Eh
Sum of electronic and zero-point Energies -2869.756187 Eh
Sum of electronic and thermal Energies -2869.735327 Eh
Sum of electronic and thermal Enthalpies -2869.734383 Eh
Sum of electronic and thermal Free Energies -2869.809047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 -0.2263 1.5353 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1512 -138.3409 -154.9215 1.6412 -3.9004 1.2016

JOB |

Energies

Energy Value Units
SCF Done: -2869.93676374 Eh

Energy Value Units
HF -2869.9367637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 -0.2263 1.5353 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1512 -138.3409 -154.9215 1.6412 -3.9004 1.2016

JOB |

Energies

Energy Value Units
SCF Done: -2869.93676374 Eh

Energy Value Units
HF -2869.9367637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 -0.2263 1.5353 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1512 -138.3409 -154.9215 1.6412 -3.9004 1.2016

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2870.04700596 Eh

Energy Value Units
HF -2870.047006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 -0.4128 1.7724 1.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7511 -137.2252 -154.2701 0.8015 -3.4315 0.9592

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