GENERAL INFO

Title: Parathion-methyl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388103
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: -1481.55635361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8294 -0.3483 -2.5014 8.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4245 -89.6647 -116.1292 2.6667 1.2087 1.8069

JOB |

Energies

Energy Value Units
SCF Done: -1481.55635361 Eh
Zero-point correction 0.185124 Eh
Thermal correction to Energy 0.202029 Eh
Thermal correction to Enthalpy 0.202973 Eh
Thermal correction to Gibbs Free Energy 0.136672 Eh
Sum of electronic and zero-point Energies -1481.371230 Eh
Sum of electronic and thermal Energies -1481.354325 Eh
Sum of electronic and thermal Enthalpies -1481.353381 Eh
Sum of electronic and thermal Free Energies -1481.419681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8294 -0.3483 -2.5014 8.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4245 -89.6647 -116.1292 2.6667 1.2087 1.8069

JOB |

Energies

Energy Value Units
SCF Done: -1481.55635361 Eh

Energy Value Units
HF -1481.5563536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8294 -0.3483 -2.5014 8.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4245 -89.6647 -116.1292 2.6667 1.2087 1.8069

JOB |

Energies

Energy Value Units
SCF Done: -1481.55635361 Eh

Energy Value Units
HF -1481.5563536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8294 -0.3483 -2.5014 8.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4245 -89.6647 -116.1292 2.6667 1.2087 1.8069

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1481.64830743 Eh

Energy Value Units
HF -1481.6483074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7533 -0.2972 -2.7442 8.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2636 -89.4479 -115.0950 2.7084 0.4615 1.6985

Report data Creative Commons License
This HTML file Creative Commons License