GENERAL INFO

Title: oxytetracycline_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396301
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

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Energies

Energy Value Units
SCF Done: -1639.91704730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0642 3.6825 -0.8511 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1797 -198.6517 -203.7308 -5.0035 8.4490 5.1039

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Energies

Energy Value Units
SCF Done: -1639.91704730 Eh
Zero-point correction 0.447255 Eh
Thermal correction to Energy 0.476895 Eh
Thermal correction to Enthalpy 0.477840 Eh
Thermal correction to Gibbs Free Energy 0.389090 Eh
Sum of electronic and zero-point Energies -1639.469793 Eh
Sum of electronic and thermal Energies -1639.440152 Eh
Sum of electronic and thermal Enthalpies -1639.439208 Eh
Sum of electronic and thermal Free Energies -1639.527958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0642 3.6825 -0.8511 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1796 -198.6517 -203.7308 -5.0035 8.4491 5.1039

JOB |

Energies

Energy Value Units
SCF Done: -1639.91704730 Eh

Energy Value Units
HF -1639.9170473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0642 3.6825 -0.8511 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1797 -198.6517 -203.7308 -5.0034 8.4490 5.1039

JOB |

Energies

Energy Value Units
SCF Done: -1639.91704730 Eh

Energy Value Units
HF -1639.9170473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0642 3.6825 -0.8511 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1797 -198.6517 -203.7308 -5.0034 8.4490 5.1039

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1640.02077815 Eh

Energy Value Units
HF -1640.0207782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1028 3.5441 -0.7794 3.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8323 -197.7235 -202.5269 -5.0832 8.1524 5.1170

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