GENERAL INFO

Title: Azinphos-ethyl_CONF345_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388816
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS2
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: -1994.99026081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1314 4.0371 1.5216 9.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7806 -148.5724 -140.2093 -3.8767 16.2478 4.2139

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Energies

Energy Value Units
SCF Done: -1994.99026081 Eh
Zero-point correction 0.281065 Eh
Thermal correction to Energy 0.302695 Eh
Thermal correction to Enthalpy 0.303640 Eh
Thermal correction to Gibbs Free Energy 0.228988 Eh
Sum of electronic and zero-point Energies -1994.709195 Eh
Sum of electronic and thermal Energies -1994.687565 Eh
Sum of electronic and thermal Enthalpies -1994.686621 Eh
Sum of electronic and thermal Free Energies -1994.761273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1314 4.0371 1.5216 9.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7806 -148.5724 -140.2093 -3.8767 16.2478 4.2139

JOB |

Energies

Energy Value Units
SCF Done: -1994.99026081 Eh

Energy Value Units
HF -1994.9902608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1314 4.0371 1.5216 9.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7806 -148.5724 -140.2093 -3.8767 16.2478 4.2139

JOB |

Energies

Energy Value Units
SCF Done: -1994.99026081 Eh

Energy Value Units
HF -1994.9902608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1314 4.0371 1.5216 9.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7806 -148.5724 -140.2093 -3.8767 16.2478 4.2139

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1995.08893401 Eh

Energy Value Units
HF -1995.088934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0177 3.9494 1.3369 9.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9718 -147.7943 -139.6074 -3.9771 16.3354 4.3364

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