GENERAL INFO

Title: Fenamiphos_CONF304_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388421
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H22NO3PS
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: -1529.03111126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8107 4.1681 1.7235 4.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5697 -131.4596 -127.4589 9.0818 16.8238 4.0311

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Energies

Energy Value Units
SCF Done: -1529.03111126 Eh
Zero-point correction 0.337877 Eh
Thermal correction to Energy 0.360572 Eh
Thermal correction to Enthalpy 0.361516 Eh
Thermal correction to Gibbs Free Energy 0.283223 Eh
Sum of electronic and zero-point Energies -1528.693234 Eh
Sum of electronic and thermal Energies -1528.670540 Eh
Sum of electronic and thermal Enthalpies -1528.669595 Eh
Sum of electronic and thermal Free Energies -1528.747889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8107 4.1681 1.7235 4.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5696 -131.4596 -127.4589 9.0818 16.8237 4.0311

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Energies

Energy Value Units
SCF Done: -1529.03111126 Eh

Energy Value Units
HF -1529.0311113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8107 4.1681 1.7235 4.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5697 -131.4596 -127.4589 9.0818 16.8238 4.0311

JOB |

Energies

Energy Value Units
SCF Done: -1529.03111126 Eh

Energy Value Units
HF -1529.0311113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8107 4.1681 1.7235 4.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5697 -131.4596 -127.4589 9.0818 16.8238 4.0311

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1529.12870006 Eh

Energy Value Units
HF -1529.1287001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7411 3.9343 1.8826 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6432 -130.6308 -126.8437 8.6517 16.9224 3.5927

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