GENERAL INFO

Title: /AB-DB Tetracyclines - Demeclocycline 0 Tetracyclines - Demeclocycline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500367
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H21ClN2O8
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1984.42229378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6333 11.9482 -1.0094 18.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0273 -107.6077 -155.5942 5.6625 -5.0543 -56.9554

JOB |

Energies

Energy Value Units
SCF Done: -1984.42229378 Eh
Zero-point correction 0.411212 Eh
Thermal correction to Energy 0.439624 Eh
Thermal correction to Enthalpy 0.440568 Eh
Thermal correction to Gibbs Free Energy 0.353538 Eh
Sum of electronic and zero-point Energies -1984.011082 Eh
Sum of electronic and thermal Energies -1983.982670 Eh
Sum of electronic and thermal Enthalpies -1983.981726 Eh
Sum of electronic and thermal Free Energies -1984.068756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6333 11.9482 -1.0094 18.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0273 -107.6077 -155.5942 5.6625 -5.0543 -56.9554

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