GENERAL INFO

Title: oxytetracycline_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396300
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1639.92230217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8144 3.5719 -0.2131 5.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9810 -202.8319 -198.8616 6.3135 9.5715 -8.1131

JOB |

Energies

Energy Value Units
SCF Done: -1639.92230217 Eh
Zero-point correction 0.447185 Eh
Thermal correction to Energy 0.476797 Eh
Thermal correction to Enthalpy 0.477741 Eh
Thermal correction to Gibbs Free Energy 0.388679 Eh
Sum of electronic and zero-point Energies -1639.475117 Eh
Sum of electronic and thermal Energies -1639.445505 Eh
Sum of electronic and thermal Enthalpies -1639.444561 Eh
Sum of electronic and thermal Free Energies -1639.533623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8144 3.5719 -0.2131 5.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9810 -202.8319 -198.8616 6.3135 9.5715 -8.1131

JOB |

Energies

Energy Value Units
SCF Done: -1639.92230217 Eh

Energy Value Units
HF -1639.9223022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8144 3.5719 -0.2131 5.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9810 -202.8319 -198.8616 6.3135 9.5715 -8.1131

JOB |

Energies

Energy Value Units
SCF Done: -1639.92230217 Eh

Energy Value Units
HF -1639.9223022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8144 3.5719 -0.2131 5.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9810 -202.8319 -198.8616 6.3135 9.5715 -8.1131

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1640.02454261 Eh

Energy Value Units
HF -1640.0245426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7384 3.4399 -0.1589 5.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8298 -201.8117 -197.8146 5.8894 9.1711 -7.7602

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