GENERAL INFO

Title: tebufloquin_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402474
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -965.249325803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 6.3733 -3.3425 7.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4463 -127.3044 -133.8834 -1.6571 5.6497 -4.6763

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Energies

Energy Value Units
SCF Done: -965.249325803 Eh
Zero-point correction 0.334793 Eh
Thermal correction to Energy 0.355868 Eh
Thermal correction to Enthalpy 0.356812 Eh
Thermal correction to Gibbs Free Energy 0.284924 Eh
Sum of electronic and zero-point Energies -964.914533 Eh
Sum of electronic and thermal Energies -964.893458 Eh
Sum of electronic and thermal Enthalpies -964.892514 Eh
Sum of electronic and thermal Free Energies -964.964402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 6.3733 -3.3425 7.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4463 -127.3044 -133.8834 -1.6571 5.6497 -4.6763

JOB |

Energies

Energy Value Units
SCF Done: -965.249325803 Eh

Energy Value Units
HF -965.2493258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 6.3733 -3.3425 7.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4463 -127.3044 -133.8834 -1.6571 5.6497 -4.6763

JOB |

Energies

Energy Value Units
SCF Done: -965.249325803 Eh

Energy Value Units
HF -965.2493258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 6.3733 -3.3425 7.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4463 -127.3044 -133.8834 -1.6571 5.6497 -4.6763

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.313491352 Eh

Energy Value Units
HF -965.3134914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2931 6.2178 -3.3714 7.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8621 -126.6185 -133.3137 -1.6863 5.6892 -4.8152

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