GENERAL INFO

Title: ipflufenoquin_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380968
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16F3NO2
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: -1238.77511606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1747 -3.5867 -2.8398 8.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3443 -133.0920 -140.6966 9.9524 -5.1474 1.0755

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Energies

Energy Value Units
SCF Done: -1238.77511606 Eh
Zero-point correction 0.310471 Eh
Thermal correction to Energy 0.332253 Eh
Thermal correction to Enthalpy 0.333197 Eh
Thermal correction to Gibbs Free Energy 0.259729 Eh
Sum of electronic and zero-point Energies -1238.464645 Eh
Sum of electronic and thermal Energies -1238.442863 Eh
Sum of electronic and thermal Enthalpies -1238.441919 Eh
Sum of electronic and thermal Free Energies -1238.515387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1747 -3.5867 -2.8398 8.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3443 -133.0920 -140.6966 9.9524 -5.1474 1.0755

JOB |

Energies

Energy Value Units
SCF Done: -1238.77511606 Eh

Energy Value Units
HF -1238.7751161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1747 -3.5867 -2.8398 8.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3443 -133.0920 -140.6966 9.9524 -5.1474 1.0755

JOB |

Energies

Energy Value Units
SCF Done: -1238.77511606 Eh

Energy Value Units
HF -1238.7751161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1747 -3.5867 -2.8398 8.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3443 -133.0920 -140.6966 9.9524 -5.1474 1.0755

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1238.85727772 Eh

Energy Value Units
HF -1238.8572777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9572 -3.3604 -2.7186 8.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2633 -132.9093 -140.3386 9.5990 -4.9253 0.8575

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