GENERAL INFO

Title: ipflufenoquin_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380970
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

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Energies

Energy Value Units
SCF Done: -1238.77511596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1756 -3.5858 -2.8382 8.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3405 -133.0871 -140.6975 9.9546 -5.1452 1.0785

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Energies

Energy Value Units
SCF Done: -1238.77511596 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 0.259727 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 -1238.515389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1756 -3.5858 -2.8382 8.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3405 -133.0871 -140.6975 9.9546 -5.1452 1.0785

JOB |

Energies

Energy Value Units
SCF Done: -1238.77511596 Eh

Energy Value Units
HF -1238.775116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1756 -3.5858 -2.8382 8.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3404 -133.0871 -140.6975 9.9546 -5.1452 1.0785

JOB |

Energies

Energy Value Units
SCF Done: -1238.77511596 Eh

Energy Value Units
HF -1238.775116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1756 -3.5858 -2.8382 8.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3404 -133.0871 -140.6975 9.9546 -5.1452 1.0785

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1238.85727780 Eh

Energy Value Units
HF -1238.8572778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9580 -3.3596 -2.7171 8.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2595 -132.9047 -140.3395 9.6012 -4.9231 0.8604

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