GENERAL INFO

Title: tebufloquin_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402484
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

JOB |

Energies

Energy Value Units
SCF Done: -965.236901656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 4.1244 -1.9609 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3951 -126.7145 -131.7394 0.9017 5.4725 -2.6252

JOB |

Energies

Energy Value Units
SCF Done: -965.236901656 Eh
Zero-point correction 0.335298 Eh
Thermal correction to Energy 0.356510 Eh
Thermal correction to Enthalpy 0.357454 Eh
Thermal correction to Gibbs Free Energy 0.285017 Eh
Sum of electronic and zero-point Energies -964.901603 Eh
Sum of electronic and thermal Energies -964.880392 Eh
Sum of electronic and thermal Enthalpies -964.879448 Eh
Sum of electronic and thermal Free Energies -964.951885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 4.1244 -1.9609 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3951 -126.7145 -131.7394 0.9017 5.4725 -2.6252

JOB |

Energies

Energy Value Units
SCF Done: -965.236901656 Eh

Energy Value Units
HF -965.2369017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 4.1244 -1.9609 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3951 -126.7145 -131.7394 0.9017 5.4725 -2.6252

JOB |

Energies

Energy Value Units
SCF Done: -965.236901656 Eh

Energy Value Units
HF -965.2369017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 4.1244 -1.9609 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3951 -126.7145 -131.7394 0.9017 5.4725 -2.6252

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.302582641 Eh

Energy Value Units
HF -965.3025826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 3.9797 -1.9595 4.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8060 -126.0816 -131.1489 0.8752 5.4209 -2.7152

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