GENERAL INFO

Title: Parathion-methyl_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388106
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

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Energies

Energy Value Units
SCF Done: -1481.55578840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 1.4541 2.8743 5.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9788 -91.7629 -107.6301 2.8933 18.3134 -1.7027

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Energies

Energy Value Units
SCF Done: -1481.55578840 Eh
Zero-point correction 0.185442 Eh
Thermal correction to Energy 0.202141 Eh
Thermal correction to Enthalpy 0.203085 Eh
Thermal correction to Gibbs Free Energy 0.138279 Eh
Sum of electronic and zero-point Energies -1481.370346 Eh
Sum of electronic and thermal Energies -1481.353648 Eh
Sum of electronic and thermal Enthalpies -1481.352704 Eh
Sum of electronic and thermal Free Energies -1481.417509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 1.4541 2.8743 5.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9788 -91.7629 -107.6301 2.8933 18.3134 -1.7027

JOB |

Energies

Energy Value Units
SCF Done: -1481.55578840 Eh

Energy Value Units
HF -1481.5557884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 1.4541 2.8743 5.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9788 -91.7629 -107.6301 2.8933 18.3134 -1.7027

JOB |

Energies

Energy Value Units
SCF Done: -1481.55578840 Eh

Energy Value Units
HF -1481.5557884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 1.4541 2.8743 5.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9788 -91.7629 -107.6301 2.8933 18.3134 -1.7027

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1481.64805311 Eh

Energy Value Units
HF -1481.6480531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7770 1.3629 2.7879 4.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1705 -91.4174 -106.6937 2.8149 17.8699 -1.5773

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