GENERAL INFO

Title: Fenthion_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388392
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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: -1753.86505237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 -0.8401 -5.4441 5.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9219 -99.3215 -127.6001 7.3023 -13.8351 1.7599

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Energies

Energy Value Units
SCF Done: -1753.86505237 Eh
Zero-point correction 0.239140 Eh
Thermal correction to Energy 0.258258 Eh
Thermal correction to Enthalpy 0.259202 Eh
Thermal correction to Gibbs Free Energy 0.189865 Eh
Sum of electronic and zero-point Energies -1753.625913 Eh
Sum of electronic and thermal Energies -1753.606794 Eh
Sum of electronic and thermal Enthalpies -1753.605850 Eh
Sum of electronic and thermal Free Energies -1753.675187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 -0.8401 -5.4441 5.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9219 -99.3215 -127.6001 7.3023 -13.8351 1.7599

JOB |

Energies

Energy Value Units
SCF Done: -1753.86505237 Eh

Energy Value Units
HF -1753.8650524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 -0.8401 -5.4441 5.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9219 -99.3215 -127.6001 7.3023 -13.8351 1.7599

JOB |

Energies

Energy Value Units
SCF Done: -1753.86505237 Eh

Energy Value Units
HF -1753.8650524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 -0.8401 -5.4441 5.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9219 -99.3215 -127.6001 7.3023 -13.8351 1.7599

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1753.95512034 Eh

Energy Value Units
HF -1753.9551203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8779 -0.6808 -5.4068 5.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1120 -99.3238 -126.6945 7.6348 -13.7149 1.8848

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