GENERAL INFO

Title: Diazinon_CONF140_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388587
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: -1545.08095971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5221 1.4742 -5.8861 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8501 -109.6238 -138.1077 -2.2231 13.0896 1.5051

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Energies

Energy Value Units
SCF Done: -1545.08095971 Eh
Zero-point correction 0.327499 Eh
Thermal correction to Energy 0.349886 Eh
Thermal correction to Enthalpy 0.350830 Eh
Thermal correction to Gibbs Free Energy 0.274550 Eh
Sum of electronic and zero-point Energies -1544.753461 Eh
Sum of electronic and thermal Energies -1544.731074 Eh
Sum of electronic and thermal Enthalpies -1544.730130 Eh
Sum of electronic and thermal Free Energies -1544.806409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5221 1.4742 -5.8861 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8501 -109.6238 -138.1077 -2.2231 13.0896 1.5051

JOB |

Energies

Energy Value Units
SCF Done: -1545.08095971 Eh

Energy Value Units
HF -1545.0809597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5221 1.4742 -5.8861 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8501 -109.6238 -138.1077 -2.2231 13.0896 1.5051

JOB |

Energies

Energy Value Units
SCF Done: -1545.08095971 Eh

Energy Value Units
HF -1545.0809597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5221 1.4742 -5.8861 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8501 -109.6238 -138.1077 -2.2231 13.0896 1.5051

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.17377069 Eh

Energy Value Units
HF -1545.1737707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3471 1.5459 -5.8425 6.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8585 -109.5635 -137.5038 -2.4207 12.8596 1.6793

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