GENERAL INFO

Title: /AB-DB Macrolides - Erythromycin +1 Macrolides - Erythromycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500161
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C37H68NO13
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: -2483.46397411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9949 -9.4724 12.1133 18.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1409 -345.2487 -257.4620 -72.3756 85.6605 21.7597

JOB |

Energies

Energy Value Units
SCF Done: -2483.46397411 Eh
Zero-point correction 1.053768 Eh
Thermal correction to Energy 1.110732 Eh
Thermal correction to Enthalpy 1.111676 Eh
Thermal correction to Gibbs Free Energy 0.964909 Eh
Sum of electronic and zero-point Energies -2482.410206 Eh
Sum of electronic and thermal Energies -2482.353242 Eh
Sum of electronic and thermal Enthalpies -2482.352298 Eh
Sum of electronic and thermal Free Energies -2482.499065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9949 -9.4724 12.1133 18.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1408 -345.2486 -257.4620 -72.3756 85.6603 21.7597

Report data Creative Commons License
This HTML file Creative Commons License