GENERAL INFO

Title: /AB-DB Tetracyclines - Meclocycline 0 Tetracyclines - Meclocycline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500122
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H21ClN2O8
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: -2022.49261978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8741 11.8691 0.1763 12.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8623 -171.4769 -155.0697 24.3630 -15.2989 -63.3705

JOB |

Energies

Energy Value Units
SCF Done: -2022.49261978 Eh
Zero-point correction 0.415328 Eh
Thermal correction to Energy 0.444813 Eh
Thermal correction to Enthalpy 0.445758 Eh
Thermal correction to Gibbs Free Energy 0.355501 Eh
Sum of electronic and zero-point Energies -2022.077292 Eh
Sum of electronic and thermal Energies -2022.047806 Eh
Sum of electronic and thermal Enthalpies -2022.046862 Eh
Sum of electronic and thermal Free Energies -2022.137119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8741 11.8691 0.1763 12.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8623 -171.4769 -155.0697 24.3630 -15.2989 -63.3704

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