GENERAL INFO

Title: tebufloquin_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275940
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: -965.250521085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3187 6.2146 -3.3081 7.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7860 -127.1101 -133.8495 -1.4211 5.8111 -4.6790

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Energies

Energy Value Units
SCF Done: -965.250521085 Eh
Zero-point correction 0.334859 Eh
Thermal correction to Energy 0.355917 Eh
Thermal correction to Enthalpy 0.356862 Eh
Thermal correction to Gibbs Free Energy 0.285253 Eh
Sum of electronic and zero-point Energies -964.915662 Eh
Sum of electronic and thermal Energies -964.894604 Eh
Sum of electronic and thermal Enthalpies -964.893660 Eh
Sum of electronic and thermal Free Energies -964.965269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3187 6.2146 -3.3081 7.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7860 -127.1101 -133.8495 -1.4211 5.8111 -4.6790

JOB |

Energies

Energy Value Units
SCF Done: -965.250521085 Eh

Energy Value Units
HF -965.2505211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3187 6.2146 -3.3081 7.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7860 -127.1101 -133.8495 -1.4211 5.8111 -4.6790

JOB |

Energies

Energy Value Units
SCF Done: -965.250521085 Eh

Energy Value Units
HF -965.2505211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3187 6.2146 -3.3081 7.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7860 -127.1101 -133.8495 -1.4211 5.8111 -4.6790

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.314717699 Eh

Energy Value Units
HF -965.3147177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 6.0646 -3.3382 6.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2169 -126.4392 -133.2756 -1.4589 5.8542 -4.8152

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