GENERAL INFO

Title: /AB-DB Macrolides - Telithromycin +1 Macrolides - Telithromycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499902
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C43H66N5O10
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: -2704.28895939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5401 8.8588 -10.1330 14.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.9093 -294.2570 -381.2971 146.7187 -93.3593 19.1158

JOB |

Energies

Energy Value Units
SCF Done: -2704.28895939 Eh
Zero-point correction 1.076592 Eh
Thermal correction to Energy 1.136686 Eh
Thermal correction to Enthalpy 1.137630 Eh
Thermal correction to Gibbs Free Energy 0.977459 Eh
Sum of electronic and zero-point Energies -2703.212367 Eh
Sum of electronic and thermal Energies -2703.152274 Eh
Sum of electronic and thermal Enthalpies -2703.151329 Eh
Sum of electronic and thermal Free Energies -2703.311500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5401 8.8588 -10.1331 14.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.9093 -294.2570 -381.2972 146.7190 -93.3593 19.1158

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