GENERAL INFO

Title: fluindapyr_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249944
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20F3N3O
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: -1237.40013071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5575 -2.1562 -1.2620 7.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8196 -147.3613 -152.0299 17.7835 -0.1742 -3.3062

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Energies

Energy Value Units
SCF Done: -1237.40013071 Eh
Zero-point correction 0.358405 Eh
Thermal correction to Energy 0.381985 Eh
Thermal correction to Enthalpy 0.382929 Eh
Thermal correction to Gibbs Free Energy 0.304792 Eh
Sum of electronic and zero-point Energies -1237.041726 Eh
Sum of electronic and thermal Energies -1237.018146 Eh
Sum of electronic and thermal Enthalpies -1237.017202 Eh
Sum of electronic and thermal Free Energies -1237.095339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5575 -2.1562 -1.2620 7.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8196 -147.3613 -152.0299 17.7835 -0.1742 -3.3062

JOB |

Energies

Energy Value Units
SCF Done: -1237.40013071 Eh

Energy Value Units
HF -1237.4001307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5575 -2.1562 -1.2620 7.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8195 -147.3613 -152.0299 17.7835 -0.1742 -3.3062

JOB |

Energies

Energy Value Units
SCF Done: -1237.40013071 Eh

Energy Value Units
HF -1237.4001307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5575 -2.1562 -1.2620 7.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8195 -147.3613 -152.0299 17.7835 -0.1742 -3.3062

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1237.47913413 Eh

Energy Value Units
HF -1237.4791341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3404 -2.1882 -1.2739 6.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9547 -147.1954 -151.3433 17.3465 -0.2015 -3.2636

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