GENERAL INFO

Title: oxytetracycline_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270994
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1639.91975593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3498 0.8139 -0.4044 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8529 -209.7047 -197.8240 -1.7205 10.4389 -3.5976

JOB |

Energies

Energy Value Units
SCF Done: -1639.91975593 Eh
Zero-point correction 0.447581 Eh
Thermal correction to Energy 0.477026 Eh
Thermal correction to Enthalpy 0.477970 Eh
Thermal correction to Gibbs Free Energy 0.389244 Eh
Sum of electronic and zero-point Energies -1639.472175 Eh
Sum of electronic and thermal Energies -1639.442730 Eh
Sum of electronic and thermal Enthalpies -1639.441786 Eh
Sum of electronic and thermal Free Energies -1639.530512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3498 0.8138 -0.4044 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8529 -209.7046 -197.8240 -1.7205 10.4389 -3.5975

JOB |

Energies

Energy Value Units
SCF Done: -1639.91975593 Eh

Energy Value Units
HF -1639.9197559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3498 0.8139 -0.4044 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8529 -209.7047 -197.8240 -1.7205 10.4389 -3.5976

JOB |

Energies

Energy Value Units
SCF Done: -1639.91975593 Eh

Energy Value Units
HF -1639.9197559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3498 0.8139 -0.4044 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8529 -209.7047 -197.8240 -1.7205 10.4389 -3.5976

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1640.02318681 Eh

Energy Value Units
HF -1640.0231868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3369 0.7673 -0.3504 2.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4635 -208.3693 -196.8230 -1.8581 10.0428 -3.3325

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