GENERAL INFO

Title: /AB-DB Tetracyclines - Minocycline 0 Tetracyclines - Minocycline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499917
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H27N3O7
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: -1583.58532373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8056 0.9313 -6.2175 15.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1510 -211.6886 -72.6672 -37.8590 9.1802 -29.8902

JOB |

Energies

Energy Value Units
SCF Done: -1583.58532373 Eh
Zero-point correction 0.488936 Eh
Thermal correction to Energy 0.519107 Eh
Thermal correction to Enthalpy 0.520052 Eh
Thermal correction to Gibbs Free Energy 0.429380 Eh
Sum of electronic and zero-point Energies -1583.096387 Eh
Sum of electronic and thermal Energies -1583.066216 Eh
Sum of electronic and thermal Enthalpies -1583.065272 Eh
Sum of electronic and thermal Free Energies -1583.155944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8056 0.9313 -6.2175 15.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1511 -211.6886 -72.6672 -37.8590 9.1802 -29.8902

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