GENERAL INFO

Title: oxytetracycline_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452153
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1639.46784496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0492 7.7157 -4.1907 20.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9006 -229.4078 -215.3239 -28.0181 21.7659 6.1709

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Energies

Energy Value Units
SCF Done: -1639.46784496 Eh
Zero-point correction 0.435185 Eh
Thermal correction to Energy 0.464439 Eh
Thermal correction to Enthalpy 0.465383 Eh
Thermal correction to Gibbs Free Energy 0.377473 Eh
Sum of electronic and zero-point Energies -1639.032660 Eh
Sum of electronic and thermal Energies -1639.003406 Eh
Sum of electronic and thermal Enthalpies -1639.002462 Eh
Sum of electronic and thermal Free Energies -1639.090372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0492 7.7157 -4.1907 20.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9006 -229.4078 -215.3239 -28.0181 21.7659 6.1709

JOB |

Energies

Energy Value Units
SCF Done: -1639.46784496 Eh

Energy Value Units
HF -1639.467845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0492 7.7157 -4.1907 20.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9006 -229.4078 -215.3239 -28.0181 21.7659 6.1709

JOB |

Energies

Energy Value Units
SCF Done: -1639.46784496 Eh

Energy Value Units
HF -1639.467845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0492 7.7157 -4.1907 20.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9006 -229.4078 -215.3239 -28.0181 21.7659 6.1709

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.56785103 Eh

Energy Value Units
HF -1639.567851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0805 7.6589 -4.1636 20.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8720 -228.0751 -214.5196 -28.2421 21.3685 6.3957

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