GENERAL INFO

Title: oxytetracycline_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446321
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1639.44953771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4025 11.6414 3.1959 13.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9954 -218.4577 -228.2554 -4.0358 7.4951 -18.9509

JOB |

Energies

Energy Value Units
SCF Done: -1639.44953771 Eh
Zero-point correction 0.434406 Eh
Thermal correction to Energy 0.463610 Eh
Thermal correction to Enthalpy 0.464555 Eh
Thermal correction to Gibbs Free Energy 0.376547 Eh
Sum of electronic and zero-point Energies -1639.015132 Eh
Sum of electronic and thermal Energies -1638.985927 Eh
Sum of electronic and thermal Enthalpies -1638.984983 Eh
Sum of electronic and thermal Free Energies -1639.072991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4025 11.6414 3.1959 13.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9954 -218.4577 -228.2554 -4.0358 7.4951 -18.9509

JOB |

Energies

Energy Value Units
SCF Done: -1639.44953771 Eh

Energy Value Units
HF -1639.4495377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4025 11.6414 3.1959 13.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9954 -218.4577 -228.2554 -4.0358 7.4951 -18.9509

JOB |

Energies

Energy Value Units
SCF Done: -1639.44953771 Eh

Energy Value Units
HF -1639.4495377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4025 11.6414 3.1959 13.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9954 -218.4577 -228.2554 -4.0358 7.4951 -18.9509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1639.55093971 Eh

Energy Value Units
HF -1639.5509397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3923 11.4559 3.2762 13.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8000 -217.8547 -226.8412 -4.0375 7.4488 -18.6317

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