GENERAL INFO

Title: tebufloquin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275941
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: -965.250521029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 6.2119 -3.3103 7.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7771 -127.1212 -133.8509 -1.4183 5.8117 -4.6856

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Energies

Energy Value Units
SCF Done: -965.250521029 Eh
Zero-point correction 0.334860 Eh
Thermal correction to Energy 0.355920 Eh
Thermal correction to Enthalpy 0.356864 Eh
Thermal correction to Gibbs Free Energy 0.285245 Eh
Sum of electronic and zero-point Energies -964.915661 Eh
Sum of electronic and thermal Energies -964.894601 Eh
Sum of electronic and thermal Enthalpies -964.893657 Eh
Sum of electronic and thermal Free Energies -964.965276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 6.2119 -3.3103 7.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7771 -127.1212 -133.8509 -1.4183 5.8117 -4.6856

JOB |

Energies

Energy Value Units
SCF Done: -965.250521029 Eh

Energy Value Units
HF -965.250521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 6.2119 -3.3103 7.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7771 -127.1212 -133.8509 -1.4183 5.8117 -4.6856

JOB |

Energies

Energy Value Units
SCF Done: -965.250521029 Eh

Energy Value Units
HF -965.250521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 6.2119 -3.3103 7.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7771 -127.1212 -133.8509 -1.4183 5.8117 -4.6856

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.314718598 Eh

Energy Value Units
HF -965.3147186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3257 6.0619 -3.3404 6.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2081 -126.4502 -133.2770 -1.4560 5.8547 -4.8217

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