GENERAL INFO

Title: fenitrothion_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387691
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
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: -1520.88535811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9864 -1.3513 -2.2976 7.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7834 -95.6253 -122.9598 -9.8048 -0.7062 6.6911

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Energies

Energy Value Units
SCF Done: -1520.88535811 Eh
Zero-point correction 0.212835 Eh
Thermal correction to Energy 0.231295 Eh
Thermal correction to Enthalpy 0.232239 Eh
Thermal correction to Gibbs Free Energy 0.162303 Eh
Sum of electronic and zero-point Energies -1520.672523 Eh
Sum of electronic and thermal Energies -1520.654064 Eh
Sum of electronic and thermal Enthalpies -1520.653119 Eh
Sum of electronic and thermal Free Energies -1520.723055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9864 -1.3513 -2.2976 7.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7834 -95.6253 -122.9598 -9.8048 -0.7062 6.6911

JOB |

Energies

Energy Value Units
SCF Done: -1520.88535811 Eh

Energy Value Units
HF -1520.8853581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9864 -1.3513 -2.2976 7.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7834 -95.6253 -122.9598 -9.8048 -0.7062 6.6911

JOB |

Energies

Energy Value Units
SCF Done: -1520.88535811 Eh

Energy Value Units
HF -1520.8853581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9864 -1.3513 -2.2976 7.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7834 -95.6253 -122.9598 -9.8048 -0.7062 6.6911

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1520.97945456 Eh

Energy Value Units
HF -1520.9794546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9304 -1.2404 -2.5267 7.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6888 -95.5322 -121.8505 -9.8362 0.0342 6.3734

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