GENERAL INFO

Title: Flufenoxuron_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344301
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: -2201.91345725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7659 -1.4100 -1.3578 9.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3108 -206.1846 -201.1961 18.0749 4.1093 4.7189

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Energies

Energy Value Units
SCF Done: -2201.91345725 Eh
Zero-point correction 0.288605 Eh
Thermal correction to Energy 0.315903 Eh
Thermal correction to Enthalpy 0.316848 Eh
Thermal correction to Gibbs Free Energy 0.224732 Eh
Sum of electronic and zero-point Energies -2201.624853 Eh
Sum of electronic and thermal Energies -2201.597554 Eh
Sum of electronic and thermal Enthalpies -2201.596610 Eh
Sum of electronic and thermal Free Energies -2201.688725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7659 -1.4100 -1.3579 9.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3108 -206.1846 -201.1961 18.0749 4.1093 4.7189

JOB |

Energies

Energy Value Units
SCF Done: -2201.91345725 Eh

Energy Value Units
HF -2201.9134572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7659 -1.4100 -1.3578 9.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3107 -206.1846 -201.1961 18.0749 4.1093 4.7189

JOB |

Energies

Energy Value Units
SCF Done: -2201.91345725 Eh

Energy Value Units
HF -2201.9134572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7659 -1.4100 -1.3578 9.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3107 -206.1846 -201.1961 18.0749 4.1093 4.7189

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2202.03661094 Eh

Energy Value Units
HF -2202.0366109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5934 -1.4323 -1.2547 9.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9614 -204.8932 -199.7729 17.4711 3.8251 4.7868

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