GENERAL INFO

Title: fluridone_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358384
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: -1162.35321381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4881 12.5022 -2.1594 13.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1681 -109.7677 -139.7018 1.0608 -8.9372 0.6159

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Energies

Energy Value Units
SCF Done: -1162.35321381 Eh
Zero-point correction 0.286359 Eh
Thermal correction to Energy 0.306392 Eh
Thermal correction to Enthalpy 0.307336 Eh
Thermal correction to Gibbs Free Energy 0.235024 Eh
Sum of electronic and zero-point Energies -1162.066854 Eh
Sum of electronic and thermal Energies -1162.046822 Eh
Sum of electronic and thermal Enthalpies -1162.045878 Eh
Sum of electronic and thermal Free Energies -1162.118190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4880 12.5022 -2.1594 13.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1681 -109.7677 -139.7018 1.0608 -8.9372 0.6159

JOB |

Energies

Energy Value Units
SCF Done: -1162.35321381 Eh

Energy Value Units
HF -1162.3532138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4880 12.5022 -2.1594 13.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1681 -109.7677 -139.7018 1.0608 -8.9372 0.6159

JOB |

Energies

Energy Value Units
SCF Done: -1162.35321381 Eh

Energy Value Units
HF -1162.3532138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4880 12.5022 -2.1594 13.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1681 -109.7677 -139.7018 1.0608 -8.9372 0.6159

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1162.43139080 Eh

Energy Value Units
HF -1162.4313908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3727 12.3110 -2.1473 13.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9922 -109.8525 -139.1207 1.4826 -8.6978 0.4943

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