GENERAL INFO

Title: tebufloquin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402479
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20FNO2
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: -965.256957345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3299 5.8265 -2.9940 6.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5405 -127.1885 -133.4925 -1.0989 5.5878 -4.3804

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Energies

Energy Value Units
SCF Done: -965.256957345 Eh
Zero-point correction 0.334994 Eh
Thermal correction to Energy 0.356036 Eh
Thermal correction to Enthalpy 0.356980 Eh
Thermal correction to Gibbs Free Energy 0.285468 Eh
Sum of electronic and zero-point Energies -964.921963 Eh
Sum of electronic and thermal Energies -964.900921 Eh
Sum of electronic and thermal Enthalpies -964.899977 Eh
Sum of electronic and thermal Free Energies -964.971490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3299 5.8265 -2.9940 6.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5405 -127.1885 -133.4925 -1.0989 5.5878 -4.3804

JOB |

Energies

Energy Value Units
SCF Done: -965.256957346 Eh

Energy Value Units
HF -965.2569573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3299 5.8265 -2.9940 6.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5405 -127.1885 -133.4925 -1.0989 5.5878 -4.3804

JOB |

Energies

Energy Value Units
SCF Done: -965.256957346 Eh

Energy Value Units
HF -965.2569573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3299 5.8265 -2.9940 6.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5405 -127.1885 -133.4925 -1.0989 5.5878 -4.3804

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.321421949 Eh

Energy Value Units
HF -965.3214219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3338 5.6728 -3.0120 6.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9866 -126.5290 -132.9112 -1.1222 5.6141 -4.5067

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