GENERAL INFO

Title: oxytetracycline_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452151
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H23N2O9
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: -1 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: -1639.45329165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2364 7.0821 -3.4551 18.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5154 -227.9199 -215.6255 -26.1173 17.5765 5.4604

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Energies

Energy Value Units
SCF Done: -1639.45329165 Eh
Zero-point correction 0.435075 Eh
Thermal correction to Energy 0.464483 Eh
Thermal correction to Enthalpy 0.465427 Eh
Thermal correction to Gibbs Free Energy 0.376396 Eh
Sum of electronic and zero-point Energies -1639.018217 Eh
Sum of electronic and thermal Energies -1638.988809 Eh
Sum of electronic and thermal Enthalpies -1638.987865 Eh
Sum of electronic and thermal Free Energies -1639.076896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2364 7.0821 -3.4551 18.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5154 -227.9199 -215.6255 -26.1173 17.5765 5.4604

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Energies

Energy Value Units
SCF Done: -1639.45329165 Eh

Energy Value Units
HF -1639.4532917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2364 7.0821 -3.4551 18.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5154 -227.9199 -215.6255 -26.1173 17.5765 5.4604

JOB |

Energies

Energy Value Units
SCF Done: -1639.45329165 Eh

Energy Value Units
HF -1639.4532916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2364 7.0821 -3.4551 18.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5154 -227.9199 -215.6255 -26.1173 17.5765 5.4604

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1639.55444962 Eh

Energy Value Units
HF -1639.5544496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2483 7.0187 -3.4281 18.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5543 -226.6425 -214.8377 -26.3120 17.1847 5.6776

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