GENERAL INFO

Title: oxytetracycline_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452135
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: -1639.44868342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0492 1.6242 -9.4310 10.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1955 -203.2752 -244.3546 24.3121 14.2555 -3.1573

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Energies

Energy Value Units
SCF Done: -1639.44868342 Eh
Zero-point correction 0.434062 Eh
Thermal correction to Energy 0.463528 Eh
Thermal correction to Enthalpy 0.464472 Eh
Thermal correction to Gibbs Free Energy 0.375586 Eh
Sum of electronic and zero-point Energies -1639.014622 Eh
Sum of electronic and thermal Energies -1638.985156 Eh
Sum of electronic and thermal Enthalpies -1638.984212 Eh
Sum of electronic and thermal Free Energies -1639.073098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0492 1.6242 -9.4310 10.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1955 -203.2752 -244.3546 24.3121 14.2555 -3.1573

JOB |

Energies

Energy Value Units
SCF Done: -1639.44868342 Eh

Energy Value Units
HF -1639.4486834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0492 1.6242 -9.4310 10.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1955 -203.2752 -244.3546 24.3121 14.2555 -3.1573

JOB |

Energies

Energy Value Units
SCF Done: -1639.44868342 Eh

Energy Value Units
HF -1639.4486834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0492 1.6242 -9.4310 10.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1955 -203.2752 -244.3546 24.3121 14.2555 -3.1573

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1639.55045515 Eh

Energy Value Units
HF -1639.5504552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8712 1.5286 -9.3736 9.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5656 -202.6929 -242.9858 23.8580 13.8914 -2.7961

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