GENERAL INFO

Title: /AB-DB Macrolides - Tylvalosin +1 Macrolides - Tylvalosin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500482
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C53H88NO19
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: -3556.52307486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8845 -22.2051 7.0184 23.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.2204 -301.8238 -381.2102 21.2591 76.1086 49.3439

JOB |

Energies

Energy Value Units
SCF Done: -3556.52307486 Eh
Zero-point correction 1.399606 Eh
Thermal correction to Energy 1.480009 Eh
Thermal correction to Enthalpy 1.480953 Eh
Thermal correction to Gibbs Free Energy 1.277710 Eh
Sum of electronic and zero-point Energies -3555.123469 Eh
Sum of electronic and thermal Energies -3555.043066 Eh
Sum of electronic and thermal Enthalpies -3555.042122 Eh
Sum of electronic and thermal Free Energies -3555.245364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8844 -22.2051 7.0184 23.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.2204 -301.8238 -381.2102 21.2591 76.1086 49.3439

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