GENERAL INFO

Title: Azinphos-ethyl_CONF280_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388818
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

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Energies

Energy Value Units
SCF Done: -1994.98924260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3267 4.2380 -0.4978 8.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2923 -142.0425 -145.9784 4.2980 15.8588 5.6370

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Energies

Energy Value Units
SCF Done: -1994.98924260 Eh
Zero-point correction 0.281438 Eh
Thermal correction to Energy 0.302868 Eh
Thermal correction to Enthalpy 0.303812 Eh
Thermal correction to Gibbs Free Energy 0.229772 Eh
Sum of electronic and zero-point Energies -1994.707804 Eh
Sum of electronic and thermal Energies -1994.686375 Eh
Sum of electronic and thermal Enthalpies -1994.685430 Eh
Sum of electronic and thermal Free Energies -1994.759470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3267 4.2380 -0.4978 8.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2923 -142.0425 -145.9784 4.2980 15.8588 5.6370

JOB |

Energies

Energy Value Units
SCF Done: -1994.98924260 Eh

Energy Value Units
HF -1994.9892426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3267 4.2380 -0.4978 8.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2923 -142.0425 -145.9784 4.2980 15.8588 5.6370

JOB |

Energies

Energy Value Units
SCF Done: -1994.98924260 Eh

Energy Value Units
HF -1994.9892426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3267 4.2380 -0.4978 8.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2923 -142.0425 -145.9784 4.2980 15.8588 5.6370

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1995.08776982 Eh

Energy Value Units
HF -1995.0877698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2712 4.0569 -0.5833 8.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7066 -141.2895 -145.2904 4.3211 15.8685 5.6214

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