GENERAL INFO

Title: Flufenoxuron_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344303
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H11ClF6N2O3
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: -2201.91364776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9630 1.8786 0.5853 10.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8022 -202.7508 -201.8166 -23.3130 -4.7740 -3.4911

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Energies

Energy Value Units
SCF Done: -2201.91364776 Eh
Zero-point correction 0.288591 Eh
Thermal correction to Energy 0.316795 Eh
Thermal correction to Enthalpy 0.317739 Eh
Thermal correction to Gibbs Free Energy 0.222700 Eh
Sum of electronic and zero-point Energies -2201.625056 Eh
Sum of electronic and thermal Energies -2201.596853 Eh
Sum of electronic and thermal Enthalpies -2201.595908 Eh
Sum of electronic and thermal Free Energies -2201.690948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9630 1.8786 0.5853 10.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8022 -202.7508 -201.8166 -23.3130 -4.7740 -3.4911

JOB |

Energies

Energy Value Units
SCF Done: -2201.91364776 Eh

Energy Value Units
HF -2201.9136478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9630 1.8786 0.5853 10.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8022 -202.7508 -201.8166 -23.3130 -4.7740 -3.4911

JOB |

Energies

Energy Value Units
SCF Done: -2201.91364776 Eh

Energy Value Units
HF -2201.9136478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9630 1.8786 0.5853 10.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8022 -202.7508 -201.8166 -23.3130 -4.7740 -3.4911

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2202.03678244 Eh

Energy Value Units
HF -2202.0367824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8003 1.8049 0.4648 9.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2929 -201.1801 -200.7166 -22.4971 -4.5817 -3.3271

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