GENERAL INFO

Title: Tetrachlorvinphos_CONF86_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387798
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

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Energies

Energy Value Units
SCF Done: -2869.94540314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8325 -3.2722 -3.5972 5.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1537 -132.3478 -155.0301 -8.4565 -11.1135 -1.9734

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Energies

Energy Value Units
SCF Done: -2869.94540314 Eh
Zero-point correction 0.180628 Eh
Thermal correction to Energy 0.201403 Eh
Thermal correction to Enthalpy 0.202347 Eh
Thermal correction to Gibbs Free Energy 0.128331 Eh
Sum of electronic and zero-point Energies -2869.764775 Eh
Sum of electronic and thermal Energies -2869.744000 Eh
Sum of electronic and thermal Enthalpies -2869.743056 Eh
Sum of electronic and thermal Free Energies -2869.817072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8325 -3.2722 -3.5972 5.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1537 -132.3478 -155.0301 -8.4565 -11.1135 -1.9734

JOB |

Energies

Energy Value Units
SCF Done: -2869.94540314 Eh

Energy Value Units
HF -2869.9454031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8325 -3.2722 -3.5972 5.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1537 -132.3478 -155.0301 -8.4565 -11.1135 -1.9734

JOB |

Energies

Energy Value Units
SCF Done: -2869.94540314 Eh

Energy Value Units
HF -2869.9454031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8325 -3.2722 -3.5972 5.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1537 -132.3478 -155.0301 -8.4565 -11.1135 -1.9734

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2870.05604566 Eh

Energy Value Units
HF -2870.0560457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6460 -3.3055 -3.6412 5.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7817 -131.8747 -154.3101 -8.7590 -10.7315 -2.0354

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