GENERAL INFO

Title: Diazinon_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388585
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: -1545.07957560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9448 0.3876 -2.6154 2.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1631 -115.0091 -137.8381 -4.8189 2.5280 -1.8170

JOB |

Energies

Energy Value Units
SCF Done: -1545.07957560 Eh
Zero-point correction 0.327682 Eh
Thermal correction to Energy 0.349939 Eh
Thermal correction to Enthalpy 0.350883 Eh
Thermal correction to Gibbs Free Energy 0.275077 Eh
Sum of electronic and zero-point Energies -1544.751894 Eh
Sum of electronic and thermal Energies -1544.729637 Eh
Sum of electronic and thermal Enthalpies -1544.728693 Eh
Sum of electronic and thermal Free Energies -1544.804499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9448 0.3876 -2.6154 2.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1631 -115.0091 -137.8381 -4.8189 2.5280 -1.8170

JOB |

Energies

Energy Value Units
SCF Done: -1545.07957560 Eh

Energy Value Units
HF -1545.0795756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9448 0.3876 -2.6154 2.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1631 -115.0091 -137.8381 -4.8189 2.5280 -1.8170

JOB |

Energies

Energy Value Units
SCF Done: -1545.07957560 Eh

Energy Value Units
HF -1545.0795756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9448 0.3876 -2.6154 2.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1631 -115.0091 -137.8381 -4.8189 2.5280 -1.8170

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.17242726 Eh

Energy Value Units
HF -1545.1724273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 0.2105 -2.8035 2.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3100 -114.3907 -137.1448 -4.4518 2.9606 -1.5694

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