GENERAL INFO

Title: oxytetracycline_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452139
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: -1639.44847350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3316 0.6513 9.4802 9.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8179 -197.7157 -243.4962 -24.5234 11.3696 -1.4612

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Energies

Energy Value Units
SCF Done: -1639.44847350 Eh
Zero-point correction 0.433892 Eh
Thermal correction to Energy 0.463378 Eh
Thermal correction to Enthalpy 0.464322 Eh
Thermal correction to Gibbs Free Energy 0.375713 Eh
Sum of electronic and zero-point Energies -1639.014582 Eh
Sum of electronic and thermal Energies -1638.985095 Eh
Sum of electronic and thermal Enthalpies -1638.984151 Eh
Sum of electronic and thermal Free Energies -1639.072760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3316 0.6513 9.4802 9.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8179 -197.7157 -243.4962 -24.5234 11.3696 -1.4612

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Energies

Energy Value Units
SCF Done: -1639.44847350 Eh

Energy Value Units
HF -1639.4484735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3316 0.6513 9.4802 9.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8179 -197.7157 -243.4962 -24.5234 11.3696 -1.4612

JOB |

Energies

Energy Value Units
SCF Done: -1639.44847350 Eh

Energy Value Units
HF -1639.4484735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3316 0.6513 9.4802 9.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8179 -197.7157 -243.4962 -24.5234 11.3696 -1.4612

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1639.55032403 Eh

Energy Value Units
HF -1639.550324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2297 0.5939 9.4191 9.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7657 -197.2775 -242.1507 -24.0445 11.1361 -1.6994

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