GENERAL INFO

Title: Flufenoxuron_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344305
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: -2201.91134077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5160 -2.5403 -2.2857 6.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9830 -200.4843 -198.7117 -24.6640 17.9375 -7.9467

JOB |

Energies

Energy Value Units
SCF Done: -2201.91134077 Eh
Zero-point correction 0.288403 Eh
Thermal correction to Energy 0.316574 Eh
Thermal correction to Enthalpy 0.317518 Eh
Thermal correction to Gibbs Free Energy 0.223535 Eh
Sum of electronic and zero-point Energies -2201.622938 Eh
Sum of electronic and thermal Energies -2201.594767 Eh
Sum of electronic and thermal Enthalpies -2201.593823 Eh
Sum of electronic and thermal Free Energies -2201.687806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5160 -2.5403 -2.2857 6.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9830 -200.4842 -198.7117 -24.6640 17.9375 -7.9467

JOB |

Energies

Energy Value Units
SCF Done: -2201.91134077 Eh

Energy Value Units
HF -2201.9113408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5160 -2.5403 -2.2857 6.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9830 -200.4843 -198.7117 -24.6640 17.9375 -7.9467

JOB |

Energies

Energy Value Units
SCF Done: -2201.91134077 Eh

Energy Value Units
HF -2201.9113408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5160 -2.5403 -2.2857 6.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9830 -200.4843 -198.7117 -24.6640 17.9375 -7.9467

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2202.03464467 Eh

Energy Value Units
HF -2202.0346447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3646 -2.3985 -2.2763 6.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2056 -198.8972 -197.7338 -24.1372 17.4302 -7.9968

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