GENERAL INFO

Title: Noviflumuron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344246
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

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Energies

Energy Value Units
SCF Done: -2806.86761933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3367 2.1518 -1.2529 10.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7058 -212.2040 -202.7025 7.1909 -7.9398 -2.0670

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Energies

Energy Value Units
SCF Done: -2806.86761933 Eh
Zero-point correction 0.231741 Eh
Thermal correction to Energy 0.261168 Eh
Thermal correction to Enthalpy 0.262113 Eh
Thermal correction to Gibbs Free Energy 0.167355 Eh
Sum of electronic and zero-point Energies -2806.635878 Eh
Sum of electronic and thermal Energies -2806.606451 Eh
Sum of electronic and thermal Enthalpies -2806.605507 Eh
Sum of electronic and thermal Free Energies -2806.700264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3367 2.1518 -1.2529 10.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7058 -212.2040 -202.7025 7.1909 -7.9398 -2.0670

JOB |

Energies

Energy Value Units
SCF Done: -2806.86761933 Eh

Energy Value Units
HF -2806.8676193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3367 2.1518 -1.2529 10.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7058 -212.2040 -202.7025 7.1909 -7.9398 -2.0670

JOB |

Energies

Energy Value Units
SCF Done: -2806.86761933 Eh

Energy Value Units
HF -2806.8676193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3367 2.1518 -1.2529 10.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7058 -212.2040 -202.7025 7.1909 -7.9398 -2.0670

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2807.00493873 Eh

Energy Value Units
HF -2807.0049387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1239 1.9488 -1.2135 10.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1770 -210.9313 -201.0052 6.8106 -7.4329 -2.2475

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