GENERAL INFO

Title: Flucycloxuron_E_CONF234_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344333
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H20ClF2N3O3
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: -2015.00392103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6255 -0.5575 3.1926 7.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8324 -211.6109 -197.9526 30.3710 7.3109 0.2021

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Energies

Energy Value Units
SCF Done: -2015.00392103 Eh
Zero-point correction 0.405054 Eh
Thermal correction to Energy 0.435193 Eh
Thermal correction to Enthalpy 0.436137 Eh
Thermal correction to Gibbs Free Energy 0.336742 Eh
Sum of electronic and zero-point Energies -2014.598867 Eh
Sum of electronic and thermal Energies -2014.568728 Eh
Sum of electronic and thermal Enthalpies -2014.567784 Eh
Sum of electronic and thermal Free Energies -2014.667179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6255 -0.5575 3.1926 7.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8324 -211.6109 -197.9526 30.3710 7.3109 0.2021

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Energies

Energy Value Units
SCF Done: -2015.00392103 Eh

Energy Value Units
HF -2015.003921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6255 -0.5575 3.1926 7.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8324 -211.6109 -197.9526 30.3710 7.3109 0.2021

JOB |

Energies

Energy Value Units
SCF Done: -2015.00392103 Eh

Energy Value Units
HF -2015.003921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6255 -0.5575 3.1926 7.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8324 -211.6109 -197.9526 30.3710 7.3109 0.2021

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2015.11481059 Eh

Energy Value Units
HF -2015.1148106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4742 -0.5705 3.1288 7.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9458 -211.2038 -197.1346 29.8318 6.9035 -0.0809

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