GENERAL INFO

Title: /AB-DB Macrolides - Oleandomycin +1 Macrolides - Oleandomycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500526
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C35H62NO12
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: -2328.37816842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.4796 9.7505 -13.0336 39.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9350 -296.8181 -257.2275 68.1384 -45.1098 -7.2070

JOB |

Energies

Energy Value Units
SCF Done: -2328.37816842 Eh
Zero-point correction 0.970849 Eh
Thermal correction to Energy 1.023634 Eh
Thermal correction to Enthalpy 1.024579 Eh
Thermal correction to Gibbs Free Energy 0.883505 Eh
Sum of electronic and zero-point Energies -2327.407320 Eh
Sum of electronic and thermal Energies -2327.354534 Eh
Sum of electronic and thermal Enthalpies -2327.353590 Eh
Sum of electronic and thermal Free Energies -2327.494663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
35.4796 9.7505 -13.0336 39.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9350 -296.8181 -257.2275 68.1384 -45.1099 -7.2070

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