GENERAL INFO

Title: tebufloquin_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275952
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: -965.236901654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 4.1244 -1.9608 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3947 -126.7143 -131.7394 0.9005 5.4719 -2.6254

JOB |

Energies

Energy Value Units
SCF Done: -965.236901654 Eh
Zero-point correction 0.335297 Eh
Thermal correction to Energy 0.356510 Eh
Thermal correction to Enthalpy 0.357454 Eh
Thermal correction to Gibbs Free Energy 0.285011 Eh
Sum of electronic and zero-point Energies -964.901604 Eh
Sum of electronic and thermal Energies -964.880391 Eh
Sum of electronic and thermal Enthalpies -964.879447 Eh
Sum of electronic and thermal Free Energies -964.951891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 4.1244 -1.9608 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3947 -126.7143 -131.7394 0.9005 5.4719 -2.6254

JOB |

Energies

Energy Value Units
SCF Done: -965.236901654 Eh

Energy Value Units
HF -965.2369017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 4.1244 -1.9608 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3947 -126.7143 -131.7394 0.9005 5.4719 -2.6254

JOB |

Energies

Energy Value Units
SCF Done: -965.236901654 Eh

Energy Value Units
HF -965.2369017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 4.1244 -1.9608 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3947 -126.7143 -131.7394 0.9005 5.4719 -2.6254

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.302583017 Eh

Energy Value Units
HF -965.302583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 3.9798 -1.9593 4.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8057 -126.0814 -131.1488 0.8742 5.4203 -2.7153

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