GENERAL INFO

Title: /AB-DB Tetracyclines - Tigecycline +1 Tetracyclines - Tigecycline +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500124
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C29H40N5O8
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: -2004.68974048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.8648 7.1261 -18.4708 35.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
101.0075 -208.9824 -243.9813 78.8928 20.3365 -0.2172

JOB |

Energies

Energy Value Units
SCF Done: -2004.68974048 Eh
Zero-point correction 0.689873 Eh
Thermal correction to Energy 0.731012 Eh
Thermal correction to Enthalpy 0.731957 Eh
Thermal correction to Gibbs Free Energy 0.615655 Eh
Sum of electronic and zero-point Energies -2003.999868 Eh
Sum of electronic and thermal Energies -2003.958728 Eh
Sum of electronic and thermal Enthalpies -2003.957784 Eh
Sum of electronic and thermal Free Energies -2004.074086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.8648 7.1261 -18.4708 35.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
101.0075 -208.9824 -243.9813 78.8928 20.3365 -0.2172

Report data Creative Commons License
This HTML file Creative Commons License