GENERAL INFO

Title: fenoxasulfone_CONF80_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369502
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: -2218.23994878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3086 4.8160 0.8024 10.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4881 -144.6639 -153.6403 5.6887 10.8144 -14.1319

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Energies

Energy Value Units
SCF Done: -2218.23994877 Eh
Zero-point correction 0.295847 Eh
Thermal correction to Energy 0.318560 Eh
Thermal correction to Enthalpy 0.319504 Eh
Thermal correction to Gibbs Free Energy 0.242395 Eh
Sum of electronic and zero-point Energies -2217.944102 Eh
Sum of electronic and thermal Energies -2217.921389 Eh
Sum of electronic and thermal Enthalpies -2217.920445 Eh
Sum of electronic and thermal Free Energies -2217.997553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3086 4.8160 0.8024 10.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4881 -144.6639 -153.6402 5.6887 10.8144 -14.1319

JOB |

Energies

Energy Value Units
SCF Done: -2218.23994878 Eh

Energy Value Units
HF -2218.2399488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3086 4.8160 0.8024 10.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4881 -144.6639 -153.6402 5.6887 10.8144 -14.1319

JOB |

Energies

Energy Value Units
SCF Done: -2218.23994877 Eh

Energy Value Units
HF -2218.2399488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3086 4.8160 0.8024 10.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4881 -144.6639 -153.6402 5.6887 10.8144 -14.1319

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2218.35694750 Eh

Energy Value Units
HF -2218.3569475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0711 4.7169 0.7370 10.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3492 -143.9542 -152.8713 5.5490 10.5913 -13.7410

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