GENERAL INFO

Title: Fenamiphos_CONF603_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388420
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

JOB |

Energies

Energy Value Units
SCF Done: -1529.02978570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2381 7.1851 0.9741 7.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8899 -132.7195 -130.0421 -5.2527 10.5487 2.2598

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Energies

Energy Value Units
SCF Done: -1529.02978570 Eh
Zero-point correction 0.337245 Eh
Thermal correction to Energy 0.360420 Eh
Thermal correction to Enthalpy 0.361364 Eh
Thermal correction to Gibbs Free Energy 0.281633 Eh
Sum of electronic and zero-point Energies -1528.692541 Eh
Sum of electronic and thermal Energies -1528.669366 Eh
Sum of electronic and thermal Enthalpies -1528.668422 Eh
Sum of electronic and thermal Free Energies -1528.748152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2381 7.1851 0.9741 7.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8899 -132.7195 -130.0421 -5.2527 10.5487 2.2598

JOB |

Energies

Energy Value Units
SCF Done: -1529.02978570 Eh

Energy Value Units
HF -1529.0297857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2381 7.1851 0.9741 7.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8899 -132.7195 -130.0421 -5.2527 10.5487 2.2598

JOB |

Energies

Energy Value Units
SCF Done: -1529.02978570 Eh

Energy Value Units
HF -1529.0297857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2381 7.1851 0.9741 7.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8899 -132.7195 -130.0421 -5.2527 10.5487 2.2598

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1529.12685955 Eh

Energy Value Units
HF -1529.1268596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3405 6.9844 0.7627 7.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2168 -132.0717 -129.3220 -5.1967 10.8976 2.5406

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