GENERAL INFO

Title: oxytetracycline_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270989
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: -1639.92326737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5808 0.7502 -0.2905 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0684 -211.7761 -198.7377 -3.0357 12.8310 -4.1103

JOB |

Energies

Energy Value Units
SCF Done: -1639.92326737 Eh
Zero-point correction 0.447143 Eh
Thermal correction to Energy 0.476695 Eh
Thermal correction to Enthalpy 0.477639 Eh
Thermal correction to Gibbs Free Energy 0.388817 Eh
Sum of electronic and zero-point Energies -1639.476125 Eh
Sum of electronic and thermal Energies -1639.446572 Eh
Sum of electronic and thermal Enthalpies -1639.445628 Eh
Sum of electronic and thermal Free Energies -1639.534450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5808 0.7502 -0.2905 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0684 -211.7761 -198.7377 -3.0357 12.8310 -4.1103

JOB |

Energies

Energy Value Units
SCF Done: -1639.92326737 Eh

Energy Value Units
HF -1639.9232674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5808 0.7502 -0.2905 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0684 -211.7761 -198.7377 -3.0357 12.8310 -4.1103

JOB |

Energies

Energy Value Units
SCF Done: -1639.92326737 Eh

Energy Value Units
HF -1639.9232674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5808 0.7502 -0.2905 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0684 -211.7761 -198.7377 -3.0357 12.8310 -4.1103

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1640.02560840 Eh

Energy Value Units
HF -1640.0256084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5723 0.7007 -0.2317 2.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6810 -210.4200 -197.7052 -3.1742 12.3748 -3.8465

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