GENERAL INFO

Title: fenoxasulfone_CONF143_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369505
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: -2218.23994861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3086 4.8189 0.8007 10.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5071 -144.6610 -153.6359 -5.6842 -10.8146 -14.1309

JOB |

Energies

Energy Value Units
SCF Done: -2218.23994861 Eh
Zero-point correction 0.295841 Eh
Thermal correction to Energy 0.318555 Eh
Thermal correction to Enthalpy 0.319499 Eh
Thermal correction to Gibbs Free Energy 0.242384 Eh
Sum of electronic and zero-point Energies -2217.944107 Eh
Sum of electronic and thermal Energies -2217.921394 Eh
Sum of electronic and thermal Enthalpies -2217.920450 Eh
Sum of electronic and thermal Free Energies -2217.997565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3086 4.8189 0.8007 10.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5071 -144.6610 -153.6359 -5.6842 -10.8146 -14.1309

JOB |

Energies

Energy Value Units
SCF Done: -2218.23994861 Eh

Energy Value Units
HF -2218.2399486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3086 4.8189 0.8007 10.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5071 -144.6610 -153.6359 -5.6842 -10.8146 -14.1309

JOB |

Energies

Energy Value Units
SCF Done: -2218.23994861 Eh

Energy Value Units
HF -2218.2399486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3086 4.8189 0.8007 10.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5071 -144.6610 -153.6359 -5.6842 -10.8146 -14.1309

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2218.35694089 Eh

Energy Value Units
HF -2218.3569409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0711 4.7198 0.7355 10.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3678 -143.9517 -152.8666 -5.5451 -10.5915 -13.7402

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