GENERAL INFO

Title: tebufloquin_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402473
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: -965.249325712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 6.3727 -3.3435 7.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4383 -127.3092 -133.8845 -1.6596 5.6447 -4.6797

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Energies

Energy Value Units
SCF Done: -965.249325712 Eh
Zero-point correction 0.334792 Eh
Thermal correction to Energy 0.355868 Eh
Thermal correction to Enthalpy 0.356812 Eh
Thermal correction to Gibbs Free Energy 0.284921 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 -964.892513 Eh
Sum of electronic and thermal Free Energies -964.964405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 6.3727 -3.3435 7.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4383 -127.3092 -133.8845 -1.6596 5.6447 -4.6797

JOB |

Energies

Energy Value Units
SCF Done: -965.249325711 Eh

Energy Value Units
HF -965.2493257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 6.3727 -3.3435 7.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4383 -127.3092 -133.8845 -1.6596 5.6447 -4.6797

JOB |

Energies

Energy Value Units
SCF Done: -965.249325711 Eh

Energy Value Units
HF -965.2493257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 6.3727 -3.3435 7.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4383 -127.3092 -133.8845 -1.6596 5.6447 -4.6797

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.313491328 Eh

Energy Value Units
HF -965.3134913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2941 6.2172 -3.3724 7.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8540 -126.6231 -133.3147 -1.6889 5.6842 -4.8184

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