GENERAL INFO

Title: Flufenoxuron_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344302
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: -2201.91369956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0411 1.2635 1.4200 10.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4099 -201.0446 -204.5094 -16.4117 -10.3638 0.4972

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Energies

Energy Value Units
SCF Done: -2201.91369956 Eh
Zero-point correction 0.288732 Eh
Thermal correction to Energy 0.316889 Eh
Thermal correction to Enthalpy 0.317833 Eh
Thermal correction to Gibbs Free Energy 0.223595 Eh
Sum of electronic and zero-point Energies -2201.624968 Eh
Sum of electronic and thermal Energies -2201.596811 Eh
Sum of electronic and thermal Enthalpies -2201.595867 Eh
Sum of electronic and thermal Free Energies -2201.690105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0411 1.2635 1.4200 10.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4099 -201.0446 -204.5094 -16.4117 -10.3639 0.4972

JOB |

Energies

Energy Value Units
SCF Done: -2201.91369956 Eh

Energy Value Units
HF -2201.9136996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0411 1.2635 1.4200 10.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4099 -201.0446 -204.5094 -16.4117 -10.3639 0.4972

JOB |

Energies

Energy Value Units
SCF Done: -2201.91369956 Eh

Energy Value Units
HF -2201.9136996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0411 1.2635 1.4200 10.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4099 -201.0446 -204.5094 -16.4117 -10.3639 0.4972

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2202.03684565 Eh

Energy Value Units
HF -2202.0368456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8796 1.2258 1.2762 10.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8650 -199.6724 -203.2029 -15.7036 -10.0044 0.3971

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