GENERAL INFO

Title: /AB-DB Macrolides - Midecamycin +1 Macrolides - Midecamycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500430
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C41H68NO15
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: -2786.30811675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3414 -11.8390 -6.6180 14.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4396 -272.1430 -329.5682 64.7415 11.6125 -2.2070

JOB |

Energies

Energy Value Units
SCF Done: -2786.30811675 Eh
Zero-point correction 1.084554 Eh
Thermal correction to Energy 1.146902 Eh
Thermal correction to Enthalpy 1.147846 Eh
Thermal correction to Gibbs Free Energy 0.983508 Eh
Sum of electronic and zero-point Energies -2785.223563 Eh
Sum of electronic and thermal Energies -2785.161215 Eh
Sum of electronic and thermal Enthalpies -2785.160271 Eh
Sum of electronic and thermal Free Energies -2785.324609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3415 -11.8390 -6.6180 14.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4396 -272.1430 -329.5682 64.7415 11.6125 -2.2070

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