GENERAL INFO

Title: oxytetracycline_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446325
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: -1639.45969481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8187 -1.2444 10.9402 11.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9647 -199.1352 -244.6675 -22.2973 9.5486 1.0719

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Energies

Energy Value Units
SCF Done: -1639.45969481 Eh
Zero-point correction 0.433586 Eh
Thermal correction to Energy 0.463192 Eh
Thermal correction to Enthalpy 0.464136 Eh
Thermal correction to Gibbs Free Energy 0.375773 Eh
Sum of electronic and zero-point Energies -1639.026109 Eh
Sum of electronic and thermal Energies -1638.996503 Eh
Sum of electronic and thermal Enthalpies -1638.995559 Eh
Sum of electronic and thermal Free Energies -1639.083921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8187 -1.2444 10.9402 11.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9647 -199.1352 -244.6675 -22.2973 9.5486 1.0719

JOB |

Energies

Energy Value Units
SCF Done: -1639.45969481 Eh

Energy Value Units
HF -1639.4596948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8187 -1.2444 10.9402 11.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9647 -199.1352 -244.6675 -22.2973 9.5486 1.0719

JOB |

Energies

Energy Value Units
SCF Done: -1639.45969481 Eh

Energy Value Units
HF -1639.4596948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8187 -1.2444 10.9402 11.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9647 -199.1352 -244.6675 -22.2973 9.5486 1.0719

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.56052660 Eh

Energy Value Units
HF -1639.5605266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6841 -1.2540 10.8848 11.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7483 -198.4384 -243.4381 -21.8813 9.2898 0.7817

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