GENERAL INFO

Title: Diazinon_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388586
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: -1545.07973015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5059 1.7580 -1.7808 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2052 -105.8051 -137.4845 -1.6494 0.3345 3.0790

JOB |

Energies

Energy Value Units
SCF Done: -1545.07973015 Eh
Zero-point correction 0.327292 Eh
Thermal correction to Energy 0.349765 Eh
Thermal correction to Enthalpy 0.350709 Eh
Thermal correction to Gibbs Free Energy 0.272428 Eh
Sum of electronic and zero-point Energies -1544.752438 Eh
Sum of electronic and thermal Energies -1544.729965 Eh
Sum of electronic and thermal Enthalpies -1544.729021 Eh
Sum of electronic and thermal Free Energies -1544.807303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5059 1.7580 -1.7808 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2052 -105.8051 -137.4845 -1.6494 0.3345 3.0790

JOB |

Energies

Energy Value Units
SCF Done: -1545.07973015 Eh

Energy Value Units
HF -1545.0797301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5059 1.7580 -1.7808 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2052 -105.8051 -137.4845 -1.6494 0.3345 3.0790

JOB |

Energies

Energy Value Units
SCF Done: -1545.07973015 Eh

Energy Value Units
HF -1545.0797301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5059 1.7580 -1.7808 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2052 -105.8051 -137.4845 -1.6494 0.3345 3.0790

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.17257585 Eh

Energy Value Units
HF -1545.1725759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5798 1.7819 -2.0300 2.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7199 -105.9526 -136.6450 -1.7050 0.9639 2.9658

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