GENERAL INFO

Title: ipflufenoquin_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380967
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: -1238.77512481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2251 -3.5255 -2.8505 8.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1523 -133.1096 -140.5929 -10.0172 5.0322 1.1943

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Energies

Energy Value Units
SCF Done: -1238.77512481 Eh
Zero-point correction 0.310502 Eh
Thermal correction to Energy 0.332268 Eh
Thermal correction to Enthalpy 0.333212 Eh
Thermal correction to Gibbs Free Energy 0.259971 Eh
Sum of electronic and zero-point Energies -1238.464623 Eh
Sum of electronic and thermal Energies -1238.442857 Eh
Sum of electronic and thermal Enthalpies -1238.441913 Eh
Sum of electronic and thermal Free Energies -1238.515154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2251 -3.5255 -2.8505 8.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1523 -133.1096 -140.5929 -10.0172 5.0322 1.1943

JOB |

Energies

Energy Value Units
SCF Done: -1238.77512481 Eh

Energy Value Units
HF -1238.7751248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2251 -3.5255 -2.8505 8.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1523 -133.1096 -140.5929 -10.0173 5.0322 1.1943

JOB |

Energies

Energy Value Units
SCF Done: -1238.77512481 Eh

Energy Value Units
HF -1238.7751248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2251 -3.5255 -2.8505 8.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1523 -133.1096 -140.5929 -10.0173 5.0322 1.1943

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1238.85729524 Eh

Energy Value Units
HF -1238.8572952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0051 -3.3018 -2.7272 8.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0837 -132.9212 -140.2418 -9.6627 4.8123 0.9725

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