GENERAL INFO

Title: /AB-DB Macrolides - Tilmicosin +2 Macrolides - Tilmicosin +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500767
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C46H82N2O13
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -2889.39659569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.5642 38.9135 -3.4123 48.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3042 -139.8515 -354.4761 52.7018 -2.9951 38.5050

JOB |

Energies

Energy Value Units
SCF Done: -2889.39659569 Eh
Zero-point correction 1.278131 Eh
Thermal correction to Energy 1.345984 Eh
Thermal correction to Enthalpy 1.346928 Eh
Thermal correction to Gibbs Free Energy 1.170113 Eh
Sum of electronic and zero-point Energies -2888.118465 Eh
Sum of electronic and thermal Energies -2888.050612 Eh
Sum of electronic and thermal Enthalpies -2888.049668 Eh
Sum of electronic and thermal Free Energies -2888.226483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.5642 38.9135 -3.4123 48.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3042 -139.8515 -354.4761 52.7019 -2.9951 38.5050

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