GENERAL INFO

Title: /AB-DB Tetracyclines - Tetracycline 0 Tetracyclines - Tetracycline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499919
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H24N2O8
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: -1564.13114464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2716 5.2016 -1.4941 13.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1727 -139.0013 -146.6458 -30.4798 -16.7521 -54.8562

JOB |

Energies

Energy Value Units
SCF Done: -1564.13114464 Eh
Zero-point correction 0.448144 Eh
Thermal correction to Energy 0.476764 Eh
Thermal correction to Enthalpy 0.477709 Eh
Thermal correction to Gibbs Free Energy 0.390521 Eh
Sum of electronic and zero-point Energies -1563.683001 Eh
Sum of electronic and thermal Energies -1563.654380 Eh
Sum of electronic and thermal Enthalpies -1563.653436 Eh
Sum of electronic and thermal Free Energies -1563.740624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2716 5.2016 -1.4941 13.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1727 -139.0013 -146.6458 -30.4798 -16.7521 -54.8562

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