GENERAL INFO

Title: fluridone_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278202
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F3NO
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: -1162.35321215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2383 8.7971 -3.6692 10.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9430 -113.8612 -137.7761 -17.4941 -6.8837 2.9124

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Energies

Energy Value Units
SCF Done: -1162.35321215 Eh
Zero-point correction 0.286519 Eh
Thermal correction to Energy 0.306483 Eh
Thermal correction to Enthalpy 0.307428 Eh
Thermal correction to Gibbs Free Energy 0.235180 Eh
Sum of electronic and zero-point Energies -1162.066693 Eh
Sum of electronic and thermal Energies -1162.046729 Eh
Sum of electronic and thermal Enthalpies -1162.045785 Eh
Sum of electronic and thermal Free Energies -1162.118032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2383 8.7971 -3.6692 10.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9430 -113.8612 -137.7761 -17.4941 -6.8837 2.9124

JOB |

Energies

Energy Value Units
SCF Done: -1162.35321215 Eh

Energy Value Units
HF -1162.3532121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2383 8.7971 -3.6692 10.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9430 -113.8612 -137.7761 -17.4941 -6.8837 2.9124

JOB |

Energies

Energy Value Units
SCF Done: -1162.35321215 Eh

Energy Value Units
HF -1162.3532121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2383 8.7971 -3.6692 10.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9430 -113.8612 -137.7761 -17.4941 -6.8837 2.9124

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1162.43141077 Eh

Energy Value Units
HF -1162.4314108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1236 8.7518 -3.5790 9.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4578 -113.9610 -137.2172 -17.2192 -6.5591 2.6430

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