GENERAL INFO

Title: Diazinon_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388584
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H21N2O3PS
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: -1545.07999413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3125 -2.3655 -5.5515 6.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8087 -110.0363 -137.6038 2.2274 -13.5359 -3.2361

JOB |

Energies

Energy Value Units
SCF Done: -1545.07999413 Eh
Zero-point correction 0.327034 Eh
Thermal correction to Energy 0.349690 Eh
Thermal correction to Enthalpy 0.350635 Eh
Thermal correction to Gibbs Free Energy 0.271086 Eh
Sum of electronic and zero-point Energies -1544.752960 Eh
Sum of electronic and thermal Energies -1544.730304 Eh
Sum of electronic and thermal Enthalpies -1544.729360 Eh
Sum of electronic and thermal Free Energies -1544.808908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3125 -2.3655 -5.5515 6.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8087 -110.0363 -137.6038 2.2274 -13.5359 -3.2361

JOB |

Energies

Energy Value Units
SCF Done: -1545.07999413 Eh

Energy Value Units
HF -1545.0799941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3125 -2.3655 -5.5515 6.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8087 -110.0363 -137.6038 2.2274 -13.5359 -3.2361

JOB |

Energies

Energy Value Units
SCF Done: -1545.07999413 Eh

Energy Value Units
HF -1545.0799941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3125 -2.3655 -5.5515 6.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8087 -110.0363 -137.6038 2.2274 -13.5359 -3.2361

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.17303825 Eh

Energy Value Units
HF -1545.1730383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3808 -2.4496 -5.5038 6.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2195 -109.9748 -136.9746 1.8440 -13.0959 -3.3599

Report data Creative Commons License
This HTML file Creative Commons License