GENERAL INFO

Title: Diazinon_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388583
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: -1545.07978464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8487 1.4115 -5.9363 6.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1664 -110.7452 -138.8697 0.4465 -14.8845 1.2073

JOB |

Energies

Energy Value Units
SCF Done: -1545.07978464 Eh
Zero-point correction 0.327163 Eh
Thermal correction to Energy 0.349683 Eh
Thermal correction to Enthalpy 0.350627 Eh
Thermal correction to Gibbs Free Energy 0.272798 Eh
Sum of electronic and zero-point Energies -1544.752621 Eh
Sum of electronic and thermal Energies -1544.730101 Eh
Sum of electronic and thermal Enthalpies -1544.729157 Eh
Sum of electronic and thermal Free Energies -1544.806987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8487 1.4115 -5.9363 6.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1664 -110.7452 -138.8697 0.4465 -14.8845 1.2073

JOB |

Energies

Energy Value Units
SCF Done: -1545.07978464 Eh

Energy Value Units
HF -1545.0797846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8487 1.4115 -5.9363 6.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1664 -110.7452 -138.8697 0.4465 -14.8845 1.2073

JOB |

Energies

Energy Value Units
SCF Done: -1545.07978464 Eh

Energy Value Units
HF -1545.0797846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8487 1.4115 -5.9363 6.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1664 -110.7452 -138.8697 0.4465 -14.8845 1.2073

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.17258070 Eh

Energy Value Units
HF -1545.1725807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 1.5005 -5.8887 6.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2085 -110.5475 -138.2628 0.7526 -14.6185 1.4062

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