GENERAL INFO

Title: Tetrachlorvinphos_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387799
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: -2869.94546267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2104 -3.1625 3.9062 5.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2707 -131.4249 -156.6632 -7.8000 9.4150 0.6538

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Energies

Energy Value Units
SCF Done: -2869.94546267 Eh
Zero-point correction 0.180523 Eh
Thermal correction to Energy 0.201387 Eh
Thermal correction to Enthalpy 0.202331 Eh
Thermal correction to Gibbs Free Energy 0.127843 Eh
Sum of electronic and zero-point Energies -2869.764940 Eh
Sum of electronic and thermal Energies -2869.744076 Eh
Sum of electronic and thermal Enthalpies -2869.743132 Eh
Sum of electronic and thermal Free Energies -2869.817620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2104 -3.1625 3.9062 5.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2707 -131.4249 -156.6632 -7.8000 9.4150 0.6538

JOB |

Energies

Energy Value Units
SCF Done: -2869.94546267 Eh

Energy Value Units
HF -2869.9454627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2104 -3.1625 3.9062 5.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2707 -131.4249 -156.6632 -7.8000 9.4150 0.6538

JOB |

Energies

Energy Value Units
SCF Done: -2869.94546267 Eh

Energy Value Units
HF -2869.9454627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2104 -3.1625 3.9062 5.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2707 -131.4249 -156.6632 -7.8000 9.4150 0.6538

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2870.05613063 Eh

Energy Value Units
HF -2870.0561306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0286 -3.1809 3.9388 5.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9975 -130.9679 -155.8727 -8.1158 9.0515 0.7053

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