GENERAL INFO

Title: oxytetracycline_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396297
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: -1639.92112519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9211 11.2406 -0.9943 12.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2476 -195.3093 -202.2934 -0.7271 8.9542 12.9914

JOB |

Energies

Energy Value Units
SCF Done: -1639.92112519 Eh
Zero-point correction 0.446952 Eh
Thermal correction to Energy 0.476514 Eh
Thermal correction to Enthalpy 0.477458 Eh
Thermal correction to Gibbs Free Energy 0.388503 Eh
Sum of electronic and zero-point Energies -1639.474173 Eh
Sum of electronic and thermal Energies -1639.444612 Eh
Sum of electronic and thermal Enthalpies -1639.443667 Eh
Sum of electronic and thermal Free Energies -1639.532622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9211 11.2406 -0.9943 12.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2476 -195.3093 -202.2934 -0.7271 8.9542 12.9914

JOB |

Energies

Energy Value Units
SCF Done: -1639.92112519 Eh

Energy Value Units
HF -1639.9211252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9211 11.2406 -0.9943 12.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2476 -195.3093 -202.2934 -0.7271 8.9542 12.9914

JOB |

Energies

Energy Value Units
SCF Done: -1639.92112519 Eh

Energy Value Units
HF -1639.9211252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9211 11.2406 -0.9943 12.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2476 -195.3093 -202.2934 -0.7271 8.9542 12.9914

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1640.02359584 Eh

Energy Value Units
HF -1640.0235958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8644 10.9158 -0.8987 11.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0125 -194.5293 -201.0776 -0.9703 8.6572 12.8660

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