GENERAL INFO

Title: /AB-DB Tetracyclines - Eravacycline +1 Tetracyclines - Eravacycline +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500622
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C27H32FN4O8
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: -1968.72367992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.4596 -3.4812 -12.3269 47.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
95.1523 -221.9776 -205.7939 42.0359 69.9895 21.8360

JOB |

Energies

Energy Value Units
SCF Done: -1968.72367992 Eh
Zero-point correction 0.588852 Eh
Thermal correction to Energy 0.625352 Eh
Thermal correction to Enthalpy 0.626296 Eh
Thermal correction to Gibbs Free Energy 0.517358 Eh
Sum of electronic and zero-point Energies -1968.134828 Eh
Sum of electronic and thermal Energies -1968.098328 Eh
Sum of electronic and thermal Enthalpies -1968.097384 Eh
Sum of electronic and thermal Free Energies -1968.206322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.4596 -3.4812 -12.3269 47.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
95.1523 -221.9777 -205.7939 42.0360 69.9895 21.8360

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