GENERAL INFO

Title: Parathion-methyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388104
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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: -1481.55713944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7399 0.3738 -6.0564 9.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2212 -93.3485 -112.6488 1.9764 -9.9420 0.4234

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Energies

Energy Value Units
SCF Done: -1481.55713944 Eh
Zero-point correction 0.185185 Eh
Thermal correction to Energy 0.202022 Eh
Thermal correction to Enthalpy 0.202966 Eh
Thermal correction to Gibbs Free Energy 0.137593 Eh
Sum of electronic and zero-point Energies -1481.371954 Eh
Sum of electronic and thermal Energies -1481.355117 Eh
Sum of electronic and thermal Enthalpies -1481.354173 Eh
Sum of electronic and thermal Free Energies -1481.419547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7399 0.3738 -6.0564 9.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2212 -93.3485 -112.6488 1.9764 -9.9420 0.4234

JOB |

Energies

Energy Value Units
SCF Done: -1481.55713944 Eh

Energy Value Units
HF -1481.5571394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7399 0.3738 -6.0564 9.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2212 -93.3485 -112.6488 1.9764 -9.9420 0.4234

JOB |

Energies

Energy Value Units
SCF Done: -1481.55713944 Eh

Energy Value Units
HF -1481.5571394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7399 0.3738 -6.0564 9.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2212 -93.3485 -112.6488 1.9764 -9.9420 0.4234

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1481.64909880 Eh

Energy Value Units
HF -1481.6490988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8001 0.2418 -6.0291 9.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3957 -92.8850 -111.9179 1.5038 -9.9734 0.1757

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