GENERAL INFO

Title: sulcotrione_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377552
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13ClO5S
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: -1776.15184221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7799 -4.5223 -4.1828 11.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6825 -138.3279 -136.7301 -6.6337 -8.8327 -1.6360

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Energies

Energy Value Units
SCF Done: -1776.15184221 Eh
Zero-point correction 0.249179 Eh
Thermal correction to Energy 0.268651 Eh
Thermal correction to Enthalpy 0.269596 Eh
Thermal correction to Gibbs Free Energy 0.199735 Eh
Sum of electronic and zero-point Energies -1775.902664 Eh
Sum of electronic and thermal Energies -1775.883191 Eh
Sum of electronic and thermal Enthalpies -1775.882247 Eh
Sum of electronic and thermal Free Energies -1775.952107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7799 -4.5223 -4.1828 11.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6825 -138.3279 -136.7301 -6.6337 -8.8327 -1.6360

JOB |

Energies

Energy Value Units
SCF Done: -1776.15184221 Eh

Energy Value Units
HF -1776.1518422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7799 -4.5223 -4.1828 11.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6825 -138.3279 -136.7301 -6.6337 -8.8327 -1.6360

JOB |

Energies

Energy Value Units
SCF Done: -1776.15184221 Eh

Energy Value Units
HF -1776.1518422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7799 -4.5223 -4.1828 11.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6825 -138.3279 -136.7301 -6.6337 -8.8327 -1.6360

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1776.26447265 Eh

Energy Value Units
HF -1776.2644726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5766 -4.3327 -4.0080 11.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7109 -137.5373 -135.8788 -6.1349 -8.3918 -1.7182

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