GENERAL INFO

Title: /AB-DB Tetracyclines - Sarecycline 0 Tetracyclines - Sarecycline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499881
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C24H29N3O8
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: -1698.07046245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7110 -1.8207 14.9351 15.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6799 -226.2908 -188.7140 16.2363 -46.2785 19.3467

JOB |

Energies

Energy Value Units
SCF Done: -1698.07046245 Eh
Zero-point correction 0.520936 Eh
Thermal correction to Energy 0.553818 Eh
Thermal correction to Enthalpy 0.554762 Eh
Thermal correction to Gibbs Free Energy 0.455976 Eh
Sum of electronic and zero-point Energies -1697.549527 Eh
Sum of electronic and thermal Energies -1697.516645 Eh
Sum of electronic and thermal Enthalpies -1697.515701 Eh
Sum of electronic and thermal Free Energies -1697.614486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7110 -1.8207 14.9351 15.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6798 -226.2907 -188.7140 16.2362 -46.2786 19.3467

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