GENERAL INFO

Title: oxytetracycline_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446336
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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: -1639.41909781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4721 10.5745 9.9186 32.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9101 -219.4155 -217.3381 -31.5474 -43.5202 -24.7472

JOB |

Energies

Energy Value Units
SCF Done: -1639.41909781 Eh
Zero-point correction 0.434484 Eh
Thermal correction to Energy 0.464251 Eh
Thermal correction to Enthalpy 0.465195 Eh
Thermal correction to Gibbs Free Energy 0.375566 Eh
Sum of electronic and zero-point Energies -1638.984613 Eh
Sum of electronic and thermal Energies -1638.954847 Eh
Sum of electronic and thermal Enthalpies -1638.953903 Eh
Sum of electronic and thermal Free Energies -1639.043532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4721 10.5745 9.9186 32.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9101 -219.4155 -217.3381 -31.5474 -43.5202 -24.7472

JOB |

Energies

Energy Value Units
SCF Done: -1639.41909781 Eh

Energy Value Units
HF -1639.4190978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4721 10.5745 9.9186 32.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9101 -219.4155 -217.3381 -31.5474 -43.5202 -24.7472

JOB |

Energies

Energy Value Units
SCF Done: -1639.41909781 Eh

Energy Value Units
HF -1639.4190978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.4721 10.5745 9.9186 32.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9101 -219.4155 -217.3381 -31.5474 -43.5202 -24.7472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.51997881 Eh

Energy Value Units
HF -1639.5199788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.3865 10.3868 9.8886 32.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5625 -218.4119 -216.2627 -31.7602 -43.3615 -24.2357

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