GENERAL INFO

Title: oxytetracycline_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270998
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

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Energies

Energy Value Units
SCF Done: -1639.91989266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2856 3.2727 -0.4095 5.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0141 -202.3637 -198.0724 6.5670 7.6693 -7.0805

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Energies

Energy Value Units
SCF Done: -1639.91989266 Eh
Zero-point correction 0.447200 Eh
Thermal correction to Energy 0.476828 Eh
Thermal correction to Enthalpy 0.477772 Eh
Thermal correction to Gibbs Free Energy 0.388931 Eh
Sum of electronic and zero-point Energies -1639.472693 Eh
Sum of electronic and thermal Energies -1639.443064 Eh
Sum of electronic and thermal Enthalpies -1639.442120 Eh
Sum of electronic and thermal Free Energies -1639.530962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2856 3.2727 -0.4095 5.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0141 -202.3637 -198.0724 6.5670 7.6693 -7.0805

JOB |

Energies

Energy Value Units
SCF Done: -1639.91989266 Eh

Energy Value Units
HF -1639.9198927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2856 3.2727 -0.4095 5.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0141 -202.3637 -198.0724 6.5670 7.6693 -7.0805

JOB |

Energies

Energy Value Units
SCF Done: -1639.91989266 Eh

Energy Value Units
HF -1639.9198927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2856 3.2727 -0.4095 5.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0141 -202.3637 -198.0724 6.5670 7.6693 -7.0805

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1640.02324252 Eh

Energy Value Units
HF -1640.0232425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2079 3.1425 -0.3611 5.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7953 -201.3629 -197.0477 6.1611 7.3275 -6.7354

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