GENERAL INFO

Title: Tetrachlorvinphos_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387800
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2869.94537622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5231 -0.4252 1.4068 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0691 -138.7332 -154.4395 0.5931 -3.6542 0.8813

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Energies

Energy Value Units
SCF Done: -2869.94537622 Eh
Zero-point correction 0.180721 Eh
Thermal correction to Energy 0.201503 Eh
Thermal correction to Enthalpy 0.202448 Eh
Thermal correction to Gibbs Free Energy 0.128456 Eh
Sum of electronic and zero-point Energies -2869.764655 Eh
Sum of electronic and thermal Energies -2869.743873 Eh
Sum of electronic and thermal Enthalpies -2869.742929 Eh
Sum of electronic and thermal Free Energies -2869.816921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5231 -0.4252 1.4068 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0691 -138.7332 -154.4395 0.5931 -3.6542 0.8813

JOB |

Energies

Energy Value Units
SCF Done: -2869.94537622 Eh

Energy Value Units
HF -2869.9453762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5231 -0.4252 1.4068 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0691 -138.7332 -154.4395 0.5931 -3.6542 0.8813

JOB |

Energies

Energy Value Units
SCF Done: -2869.94537622 Eh

Energy Value Units
HF -2869.9453762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5231 -0.4252 1.4068 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0691 -138.7332 -154.4395 0.5931 -3.6542 0.8813

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2870.05627738 Eh

Energy Value Units
HF -2870.0562774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4278 -0.5823 1.6137 1.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6633 -137.6718 -153.7509 -0.1719 -3.1808 0.6325

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