GENERAL INFO

Title: tebufloquin_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402480
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -965.256957367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 5.8263 -2.9948 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5405 -127.1876 -133.4936 -1.1034 5.5829 -4.3819

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Energies

Energy Value Units
SCF Done: -965.256957367 Eh
Zero-point correction 0.334995 Eh
Thermal correction to Energy 0.356038 Eh
Thermal correction to Enthalpy 0.356982 Eh
Thermal correction to Gibbs Free Energy 0.285470 Eh
Sum of electronic and zero-point Energies -964.921962 Eh
Sum of electronic and thermal Energies -964.900919 Eh
Sum of electronic and thermal Enthalpies -964.899975 Eh
Sum of electronic and thermal Free Energies -964.971488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 5.8263 -2.9948 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5405 -127.1876 -133.4936 -1.1034 5.5829 -4.3819

JOB |

Energies

Energy Value Units
SCF Done: -965.256957367 Eh

Energy Value Units
HF -965.2569574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 5.8263 -2.9948 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5405 -127.1876 -133.4936 -1.1034 5.5829 -4.3819

JOB |

Energies

Energy Value Units
SCF Done: -965.256957367 Eh

Energy Value Units
HF -965.2569574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 5.8263 -2.9948 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5405 -127.1876 -133.4936 -1.1034 5.5829 -4.3819

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.321422323 Eh

Energy Value Units
HF -965.3214223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3331 5.6726 -3.0128 6.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9865 -126.5280 -132.9123 -1.1267 5.6092 -4.5083

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