GENERAL INFO

Title: ipflufenoquin_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380971
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: -1238.77512007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2025 -3.5727 -2.8456 8.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2096 -133.1136 -140.6504 -9.9755 5.0880 1.1001

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Energies

Energy Value Units
SCF Done: -1238.77512007 Eh
Zero-point correction 0.310459 Eh
Thermal correction to Energy 0.332236 Eh
Thermal correction to Enthalpy 0.333180 Eh
Thermal correction to Gibbs Free Energy 0.259899 Eh
Sum of electronic and zero-point Energies -1238.464661 Eh
Sum of electronic and thermal Energies -1238.442884 Eh
Sum of electronic and thermal Enthalpies -1238.441940 Eh
Sum of electronic and thermal Free Energies -1238.515221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2025 -3.5727 -2.8456 8.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2096 -133.1136 -140.6504 -9.9755 5.0880 1.1001

JOB |

Energies

Energy Value Units
SCF Done: -1238.77512007 Eh

Energy Value Units
HF -1238.7751201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2025 -3.5727 -2.8456 8.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2096 -133.1136 -140.6504 -9.9755 5.0880 1.1001

JOB |

Energies

Energy Value Units
SCF Done: -1238.77512007 Eh

Energy Value Units
HF -1238.7751201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2025 -3.5727 -2.8456 8.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2096 -133.1136 -140.6504 -9.9755 5.0880 1.1001

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1238.85728269 Eh

Energy Value Units
HF -1238.8572827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9837 -3.3471 -2.7235 8.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1372 -132.9284 -140.2946 -9.6216 4.8677 0.8810

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