GENERAL INFO

Title: /AB-DB Tetracyclines - Methacycline 0 Tetracyclines - Methacycline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499821
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H22N2O8
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: -1562.90504461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6838 7.2858 -2.3873 11.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6034 -134.5303 -144.6621 5.7920 -42.8868 -45.7624

JOB |

Energies

Energy Value Units
SCF Done: -1562.90504461 Eh
Zero-point correction 0.424858 Eh
Thermal correction to Energy 0.453080 Eh
Thermal correction to Enthalpy 0.454024 Eh
Thermal correction to Gibbs Free Energy 0.366573 Eh
Sum of electronic and zero-point Energies -1562.480187 Eh
Sum of electronic and thermal Energies -1562.451965 Eh
Sum of electronic and thermal Enthalpies -1562.451021 Eh
Sum of electronic and thermal Free Energies -1562.538472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6838 7.2858 -2.3873 11.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6034 -134.5303 -144.6621 5.7919 -42.8869 -45.7624

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