GENERAL INFO

Title: Noviflumuron_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344243
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H7Cl2F9N2O3
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: -2806.86653008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1989 0.6371 -0.3556 10.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3225 -212.0864 -200.4753 -21.6867 12.9726 -3.6784

JOB |

Energies

Energy Value Units
SCF Done: -2806.86653008 Eh
Zero-point correction 0.231693 Eh
Thermal correction to Energy 0.261166 Eh
Thermal correction to Enthalpy 0.262110 Eh
Thermal correction to Gibbs Free Energy 0.166837 Eh
Sum of electronic and zero-point Energies -2806.634837 Eh
Sum of electronic and thermal Energies -2806.605364 Eh
Sum of electronic and thermal Enthalpies -2806.604420 Eh
Sum of electronic and thermal Free Energies -2806.699693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1989 0.6371 -0.3556 10.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3225 -212.0864 -200.4753 -21.6867 12.9726 -3.6784

JOB |

Energies

Energy Value Units
SCF Done: -2806.86653008 Eh

Energy Value Units
HF -2806.8665301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1989 0.6371 -0.3556 10.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3225 -212.0864 -200.4753 -21.6867 12.9726 -3.6784

JOB |

Energies

Energy Value Units
SCF Done: -2806.86653008 Eh

Energy Value Units
HF -2806.8665301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1989 0.6371 -0.3556 10.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3225 -212.0864 -200.4753 -21.6867 12.9726 -3.6784

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2807.00393692 Eh

Energy Value Units
HF -2807.0039369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9937 0.6905 -0.2990 10.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8154 -210.7185 -198.8645 -20.8454 12.6415 -3.8600

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