GENERAL INFO

Title: tebufloquin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402477
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: -965.250521078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 6.2144 -3.3078 7.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7864 -127.1098 -133.8494 -1.4225 5.8097 -4.6808

JOB |

Energies

Energy Value Units
SCF Done: -965.250521078 Eh
Zero-point correction 0.334859 Eh
Thermal correction to Energy 0.355918 Eh
Thermal correction to Enthalpy 0.356862 Eh
Thermal correction to Gibbs Free Energy 0.285249 Eh
Sum of electronic and zero-point Energies -964.915662 Eh
Sum of electronic and thermal Energies -964.894603 Eh
Sum of electronic and thermal Enthalpies -964.893659 Eh
Sum of electronic and thermal Free Energies -964.965272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 6.2144 -3.3078 7.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7864 -127.1098 -133.8494 -1.4225 5.8097 -4.6808

JOB |

Energies

Energy Value Units
SCF Done: -965.250521078 Eh

Energy Value Units
HF -965.2505211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 6.2144 -3.3078 7.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7864 -127.1098 -133.8494 -1.4225 5.8097 -4.6808

JOB |

Energies

Energy Value Units
SCF Done: -965.250521078 Eh

Energy Value Units
HF -965.2505211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 6.2144 -3.3078 7.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7864 -127.1098 -133.8494 -1.4225 5.8097 -4.6808

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.314718079 Eh

Energy Value Units
HF -965.3147181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3249 6.0644 -3.3379 6.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2173 -126.4389 -133.2755 -1.4601 5.8528 -4.8170

Report data Creative Commons License
This HTML file Creative Commons License