GENERAL INFO

Title: tebufloquin_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402483
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: -965.236901595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 4.1245 -1.9609 4.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3986 -126.7150 -131.7362 0.9015 5.4786 -2.6264

JOB |

Energies

Energy Value Units
SCF Done: -965.236901595 Eh
Zero-point correction 0.335298 Eh
Thermal correction to Energy 0.356512 Eh
Thermal correction to Enthalpy 0.357456 Eh
Thermal correction to Gibbs Free Energy 0.285007 Eh
Sum of electronic and zero-point Energies -964.901603 Eh
Sum of electronic and thermal Energies -964.880390 Eh
Sum of electronic and thermal Enthalpies -964.879445 Eh
Sum of electronic and thermal Free Energies -964.951894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 4.1245 -1.9609 4.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3986 -126.7150 -131.7362 0.9015 5.4786 -2.6264

JOB |

Energies

Energy Value Units
SCF Done: -965.236901595 Eh

Energy Value Units
HF -965.2369016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 4.1245 -1.9609 4.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3986 -126.7150 -131.7362 0.9015 5.4786 -2.6264

JOB |

Energies

Energy Value Units
SCF Done: -965.236901595 Eh

Energy Value Units
HF -965.2369016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 4.1245 -1.9609 4.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3986 -126.7150 -131.7362 0.9015 5.4786 -2.6264

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.302583186 Eh

Energy Value Units
HF -965.3025832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0326 3.9798 -1.9594 4.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8104 -126.0821 -131.1458 0.8753 5.4265 -2.7160

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