GENERAL INFO

Title: /AB-DB Tetracyclines - Clomocycline 0 Tetracyclines - Clomocycline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500081
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H25ClN2O9
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: -2138.25195390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1530 -13.9503 7.5995 16.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6079 -174.8363 -234.8251 -26.9027 21.2118 -2.4464

JOB |

Energies

Energy Value Units
SCF Done: -2138.25195390 Eh
Zero-point correction 0.470984 Eh
Thermal correction to Energy 0.503844 Eh
Thermal correction to Enthalpy 0.504788 Eh
Thermal correction to Gibbs Free Energy 0.407035 Eh
Sum of electronic and zero-point Energies -2137.780970 Eh
Sum of electronic and thermal Energies -2137.748110 Eh
Sum of electronic and thermal Enthalpies -2137.747166 Eh
Sum of electronic and thermal Free Energies -2137.844919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1530 -13.9503 7.5995 16.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6080 -174.8364 -234.8252 -26.9027 21.2118 -2.4465

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