GENERAL INFO

Title: /AB-DB Macrolides - Kitasamycin +1 Macrolides - Kitasamycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500570
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C35H60NO13
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: -2402.39830630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.6338 11.0771 2.9172 23.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.1772 -265.0964 -278.0179 43.4474 7.7988 0.3524

JOB |

Energies

Energy Value Units
SCF Done: -2402.39830630 Eh
Zero-point correction 0.950029 Eh
Thermal correction to Energy 1.003875 Eh
Thermal correction to Enthalpy 1.004819 Eh
Thermal correction to Gibbs Free Energy 0.860483 Eh
Sum of electronic and zero-point Energies -2401.448277 Eh
Sum of electronic and thermal Energies -2401.394431 Eh
Sum of electronic and thermal Enthalpies -2401.393487 Eh
Sum of electronic and thermal Free Energies -2401.537823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.6338 11.0771 2.9172 23.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.1771 -265.0964 -278.0180 43.4474 7.7988 0.3523

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