GENERAL INFO

Title: Flucythrinate_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453039
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H23F2NO4
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: -1560.46160010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5057 -0.4239 0.4806 2.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7823 -226.5175 -174.2105 16.4355 -1.7890 9.7970

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Energies

Energy Value Units
SCF Done: -1560.46160010 Eh
Zero-point correction 0.435960 Eh
Thermal correction to Energy 0.465699 Eh
Thermal correction to Enthalpy 0.466643 Eh
Thermal correction to Gibbs Free Energy 0.373055 Eh
Sum of electronic and zero-point Energies -1560.025640 Eh
Sum of electronic and thermal Energies -1559.995901 Eh
Sum of electronic and thermal Enthalpies -1559.994957 Eh
Sum of electronic and thermal Free Energies -1560.088546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5057 -0.4239 0.4806 2.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7823 -226.5175 -174.2105 16.4355 -1.7890 9.7970

JOB |

Energies

Energy Value Units
SCF Done: -1560.46160010 Eh

Energy Value Units
HF -1560.4616001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5057 -0.4239 0.4806 2.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7823 -226.5175 -174.2105 16.4355 -1.7890 9.7970

JOB |

Energies

Energy Value Units
SCF Done: -1560.46160010 Eh

Energy Value Units
HF -1560.4616001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5057 -0.4239 0.4806 2.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7823 -226.5175 -174.2105 16.4355 -1.7890 9.7970

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.56770989 Eh

Energy Value Units
HF -1560.5677099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3398 -0.6609 0.4421 2.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8993 -225.6158 -174.3172 15.8580 -1.3895 9.7078

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