GENERAL INFO

Title: /AB-DB Tetracyclines - Oxytetracycline 0 Tetracyclines - Oxytetracycline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500662
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H24N2O9
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: -1639.35537505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8462 4.4416 -2.7999 14.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4754 -181.6979 -114.5981 -9.1257 -37.5453 -32.7972

JOB |

Energies

Energy Value Units
SCF Done: -1639.35537505 Eh
Zero-point correction 0.452722 Eh
Thermal correction to Energy 0.482268 Eh
Thermal correction to Enthalpy 0.483213 Eh
Thermal correction to Gibbs Free Energy 0.394042 Eh
Sum of electronic and zero-point Energies -1638.902653 Eh
Sum of electronic and thermal Energies -1638.873107 Eh
Sum of electronic and thermal Enthalpies -1638.872162 Eh
Sum of electronic and thermal Free Energies -1638.961333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8462 4.4416 -2.7999 14.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4755 -181.6979 -114.5981 -9.1257 -37.5453 -32.7972

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