GENERAL INFO

Title: fenoxasulfone_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369503
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17Cl2NO4S
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: -2218.23994873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3073 4.8176 0.8021 10.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4839 -144.6686 -153.6382 5.6771 10.8233 -14.1331

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Energies

Energy Value Units
SCF Done: -2218.23994873 Eh
Zero-point correction 0.295846 Eh
Thermal correction to Energy 0.318559 Eh
Thermal correction to Enthalpy 0.319503 Eh
Thermal correction to Gibbs Free Energy 0.242385 Eh
Sum of electronic and zero-point Energies -2217.944103 Eh
Sum of electronic and thermal Energies -2217.921390 Eh
Sum of electronic and thermal Enthalpies -2217.920445 Eh
Sum of electronic and thermal Free Energies -2217.997564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3073 4.8176 0.8021 10.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4839 -144.6686 -153.6382 5.6771 10.8233 -14.1331

JOB |

Energies

Energy Value Units
SCF Done: -2218.23994873 Eh

Energy Value Units
HF -2218.2399487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3073 4.8176 0.8021 10.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4839 -144.6686 -153.6382 5.6771 10.8233 -14.1331

JOB |

Energies

Energy Value Units
SCF Done: -2218.23994873 Eh

Energy Value Units
HF -2218.2399487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3073 4.8176 0.8021 10.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4839 -144.6686 -153.6382 5.6771 10.8233 -14.1331

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2218.35694614 Eh

Energy Value Units
HF -2218.3569461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0699 4.7185 0.7367 10.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3451 -143.9588 -152.8693 5.5380 10.5999 -13.7423

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