GENERAL INFO

Title: /AB-DB Tetracyclines - Rolitetracycline +1 Tetracyclines - Rolitetracycline +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500432
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C27H34N3O8
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1815.33509501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9145 13.6293 -3.4108 14.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5338 -128.4202 -225.0232 -63.6071 17.8690 28.0540

JOB |

Energies

Energy Value Units
SCF Done: -1815.33509501 Eh
Zero-point correction 0.603022 Eh
Thermal correction to Energy 0.637531 Eh
Thermal correction to Enthalpy 0.638475 Eh
Thermal correction to Gibbs Free Energy 0.536844 Eh
Sum of electronic and zero-point Energies -1814.732073 Eh
Sum of electronic and thermal Energies -1814.697564 Eh
Sum of electronic and thermal Enthalpies -1814.696620 Eh
Sum of electronic and thermal Free Energies -1814.798251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9145 13.6293 -3.4108 14.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5338 -128.4203 -225.0232 -63.6071 17.8691 28.0541

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