GENERAL INFO

Title: oxytetracycline_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396303
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H24N2O9
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

JOB |

Energies

Energy Value Units
SCF Done: -1639.91715222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9868 6.1358 -0.9959 6.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8735 -191.4602 -203.9835 3.3193 5.4534 0.6377

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Energies

Energy Value Units
SCF Done: -1639.91715222 Eh
Zero-point correction 0.447298 Eh
Thermal correction to Energy 0.476894 Eh
Thermal correction to Enthalpy 0.477838 Eh
Thermal correction to Gibbs Free Energy 0.389362 Eh
Sum of electronic and zero-point Energies -1639.469854 Eh
Sum of electronic and thermal Energies -1639.440258 Eh
Sum of electronic and thermal Enthalpies -1639.439314 Eh
Sum of electronic and thermal Free Energies -1639.527790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9868 6.1358 -0.9959 6.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8735 -191.4602 -203.9835 3.3193 5.4533 0.6377

JOB |

Energies

Energy Value Units
SCF Done: -1639.91715222 Eh

Energy Value Units
HF -1639.9171522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9868 6.1358 -0.9959 6.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8735 -191.4602 -203.9835 3.3193 5.4534 0.6377

JOB |

Energies

Energy Value Units
SCF Done: -1639.91715222 Eh

Energy Value Units
HF -1639.9171522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9868 6.1358 -0.9959 6.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8735 -191.4602 -203.9835 3.3193 5.4534 0.6377

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1640.02072144 Eh

Energy Value Units
HF -1640.0207214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9587 5.9172 -0.9261 6.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7074 -190.8537 -202.7573 2.9652 5.2194 0.7676

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