GENERAL INFO

Title: /AB-DB Macrolides - Clarithromycin +1 Macrolides - Clarithromycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500608
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C38H70NO13
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: -2522.76192705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1279 8.3391 11.6038 14.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3559 -317.2346 -245.8546 -14.3285 51.6798 22.4783

JOB |

Energies

Energy Value Units
SCF Done: -2522.76192705 Eh
Zero-point correction 1.081277 Eh
Thermal correction to Energy 1.140514 Eh
Thermal correction to Enthalpy 1.141459 Eh
Thermal correction to Gibbs Free Energy 0.988730 Eh
Sum of electronic and zero-point Energies -2521.680650 Eh
Sum of electronic and thermal Energies -2521.621413 Eh
Sum of electronic and thermal Enthalpies -2521.620468 Eh
Sum of electronic and thermal Free Energies -2521.773198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1279 8.3391 11.6038 14.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3559 -317.2346 -245.8546 -14.3285 51.6798 22.4783

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