GENERAL INFO

Title: /AB-DB Tetracyclines - Lymecycline +1 Tetracyclines - Lymecycline +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500428
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C29H39N4O10
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: -2099.75664169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0530 5.8485 -6.9332 10.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0503 -220.8649 -250.6498 -81.7473 -111.4702 -84.6381

JOB |

Energies

Energy Value Units
SCF Done: -2099.75664169 Eh
Zero-point correction 0.685470 Eh
Thermal correction to Energy 0.727258 Eh
Thermal correction to Enthalpy 0.728203 Eh
Thermal correction to Gibbs Free Energy 0.607473 Eh
Sum of electronic and zero-point Energies -2099.071171 Eh
Sum of electronic and thermal Energies -2099.029383 Eh
Sum of electronic and thermal Enthalpies -2099.028439 Eh
Sum of electronic and thermal Free Energies -2099.149169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0530 5.8484 -6.9332 10.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0503 -220.8649 -250.6498 -81.7473 -111.4702 -84.6381

Report data Creative Commons License
This HTML file Creative Commons License