GENERAL INFO

Title: oxytetracycline_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452137
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

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Energies

Energy Value Units
SCF Done: -1639.44963871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6918 9.1291 2.4093 10.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5213 -242.1570 -207.1882 7.3467 17.3757 -11.2388

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Energies

Energy Value Units
SCF Done: -1639.44963871 Eh
Zero-point correction 0.434390 Eh
Thermal correction to Energy 0.463742 Eh
Thermal correction to Enthalpy 0.464686 Eh
Thermal correction to Gibbs Free Energy 0.376372 Eh
Sum of electronic and zero-point Energies -1639.015248 Eh
Sum of electronic and thermal Energies -1638.985897 Eh
Sum of electronic and thermal Enthalpies -1638.984953 Eh
Sum of electronic and thermal Free Energies -1639.073267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6918 9.1291 2.4093 10.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5213 -242.1570 -207.1882 7.3467 17.3757 -11.2388

JOB |

Energies

Energy Value Units
SCF Done: -1639.44963871 Eh

Energy Value Units
HF -1639.4496387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6918 9.1291 2.4093 10.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5213 -242.1570 -207.1882 7.3467 17.3757 -11.2388

JOB |

Energies

Energy Value Units
SCF Done: -1639.44963871 Eh

Energy Value Units
HF -1639.4496387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6918 9.1291 2.4092 10.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5213 -242.1570 -207.1882 7.3466 17.3757 -11.2388

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1639.55129637 Eh

Energy Value Units
HF -1639.5512964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7328 9.0519 2.4397 10.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8832 -240.8546 -206.2837 7.2661 17.0057 -11.0140

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