GENERAL INFO

Title: fluindapyr_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424203
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

JOB |

Energies

Energy Value Units
SCF Done: -1237.39838617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8236 -3.5112 2.3198 7.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3064 -133.8670 -154.6533 -12.2699 -7.0766 -0.2860

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Energies

Energy Value Units
SCF Done: -1237.39838617 Eh
Zero-point correction 0.357711 Eh
Thermal correction to Energy 0.381520 Eh
Thermal correction to Enthalpy 0.382464 Eh
Thermal correction to Gibbs Free Energy 0.302718 Eh
Sum of electronic and zero-point Energies -1237.040675 Eh
Sum of electronic and thermal Energies -1237.016866 Eh
Sum of electronic and thermal Enthalpies -1237.015922 Eh
Sum of electronic and thermal Free Energies -1237.095669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8236 -3.5112 2.3198 7.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3064 -133.8670 -154.6533 -12.2699 -7.0766 -0.2860

JOB |

Energies

Energy Value Units
SCF Done: -1237.39838617 Eh

Energy Value Units
HF -1237.3983862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8236 -3.5112 2.3198 7.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3064 -133.8670 -154.6533 -12.2699 -7.0766 -0.2860

JOB |

Energies

Energy Value Units
SCF Done: -1237.39838617 Eh

Energy Value Units
HF -1237.3983862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8236 -3.5112 2.3198 7.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3064 -133.8670 -154.6533 -12.2699 -7.0766 -0.2860

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1237.47722813 Eh

Energy Value Units
HF -1237.4772281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6428 -3.3844 2.3159 6.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2020 -133.7101 -154.0148 -12.1774 -6.9224 -0.2989

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