GENERAL INFO

Title: oxytetracycline_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452143
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1639.39858385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.6588 14.4504 8.8712 37.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.2465 -208.7658 -207.3149 -33.3286 -37.5660 -3.6754

JOB |

Energies

Energy Value Units
SCF Done: -1639.39858385 Eh
Zero-point correction 0.434955 Eh
Thermal correction to Energy 0.464594 Eh
Thermal correction to Enthalpy 0.465538 Eh
Thermal correction to Gibbs Free Energy 0.376495 Eh
Sum of electronic and zero-point Energies -1638.963629 Eh
Sum of electronic and thermal Energies -1638.933990 Eh
Sum of electronic and thermal Enthalpies -1638.933046 Eh
Sum of electronic and thermal Free Energies -1639.022088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.6588 14.4504 8.8712 37.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.2465 -208.7658 -207.3149 -33.3286 -37.5660 -3.6754

JOB |

Energies

Energy Value Units
SCF Done: -1639.39858385 Eh

Energy Value Units
HF -1639.3985838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.6588 14.4504 8.8712 37.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.2465 -208.7658 -207.3149 -33.3286 -37.5660 -3.6754

JOB |

Energies

Energy Value Units
SCF Done: -1639.39858385 Eh

Energy Value Units
HF -1639.3985838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.6588 14.4504 8.8712 37.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.2465 -208.7658 -207.3149 -33.3286 -37.5660 -3.6754

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.50021420 Eh

Energy Value Units
HF -1639.5002142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.4161 14.1537 8.8639 37.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.5396 -208.2118 -206.4154 -33.4490 -37.4371 -3.6098

Report data Creative Commons License
This HTML file Creative Commons License