GENERAL INFO

Title: Parathion-methyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388107
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: -1481.55635546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9425 -0.9869 -2.4664 8.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2984 -89.1832 -116.5631 3.3346 0.4946 -1.3563

JOB |

Energies

Energy Value Units
SCF Done: -1481.55635546 Eh
Zero-point correction 0.184983 Eh
Thermal correction to Energy 0.201947 Eh
Thermal correction to Enthalpy 0.202892 Eh
Thermal correction to Gibbs Free Energy 0.135687 Eh
Sum of electronic and zero-point Energies -1481.371373 Eh
Sum of electronic and thermal Energies -1481.354408 Eh
Sum of electronic and thermal Enthalpies -1481.353464 Eh
Sum of electronic and thermal Free Energies -1481.420669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9425 -0.9869 -2.4664 8.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2984 -89.1832 -116.5631 3.3346 0.4946 -1.3563

JOB |

Energies

Energy Value Units
SCF Done: -1481.55635546 Eh

Energy Value Units
HF -1481.5563555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9425 -0.9869 -2.4664 8.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2984 -89.1832 -116.5631 3.3346 0.4946 -1.3563

JOB |

Energies

Energy Value Units
SCF Done: -1481.55635546 Eh

Energy Value Units
HF -1481.5563555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9425 -0.9869 -2.4664 8.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2984 -89.1832 -116.5631 3.3346 0.4946 -1.3563

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1481.64830624 Eh

Energy Value Units
HF -1481.6483062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8804 -0.9669 -2.7112 8.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0557 -88.9753 -115.5278 3.2387 -0.2181 -1.3394

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