GENERAL INFO

Title: ipflufenoquin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380969
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: -1238.77511573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1655 -3.5956 -2.8485 8.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3503 -133.1226 -140.6971 9.9255 -5.1636 1.0491

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Energies

Energy Value Units
SCF Done: -1238.77511573 Eh
Zero-point correction 0.310475 Eh
Thermal correction to Energy 0.332256 Eh
Thermal correction to Enthalpy 0.333200 Eh
Thermal correction to Gibbs Free Energy 0.259739 Eh
Sum of electronic and zero-point Energies -1238.464641 Eh
Sum of electronic and thermal Energies -1238.442860 Eh
Sum of electronic and thermal Enthalpies -1238.441916 Eh
Sum of electronic and thermal Free Energies -1238.515376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1655 -3.5956 -2.8485 8.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3503 -133.1225 -140.6971 9.9255 -5.1636 1.0491

JOB |

Energies

Energy Value Units
SCF Done: -1238.77511573 Eh

Energy Value Units
HF -1238.7751157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1655 -3.5956 -2.8485 8.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3503 -133.1225 -140.6971 9.9255 -5.1636 1.0491

JOB |

Energies

Energy Value Units
SCF Done: -1238.77511573 Eh

Energy Value Units
HF -1238.7751157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1655 -3.5956 -2.8485 8.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3503 -133.1226 -140.6971 9.9255 -5.1636 1.0491

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1238.85727913 Eh

Energy Value Units
HF -1238.8572791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9481 -3.3692 -2.7271 8.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2688 -132.9386 -140.3390 9.5725 -4.9412 0.8321

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