GENERAL INFO

Title: /AB-DB Macrolides - Solithromycin +1 Macrolides - Solithromycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500731
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C43H66FN6O10
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: -2858.88581395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2652 82.4645 -22.9412 87.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.3709 1086.2811 -300.4616 318.9644 -35.7348 -378.1599

JOB |

Energies

Energy Value Units
SCF Done: -2858.88581395 Eh
Zero-point correction 1.082995 Eh
Thermal correction to Energy 1.145827 Eh
Thermal correction to Enthalpy 1.146771 Eh
Thermal correction to Gibbs Free Energy 0.980651 Eh
Sum of electronic and zero-point Energies -2857.802819 Eh
Sum of electronic and thermal Energies -2857.739987 Eh
Sum of electronic and thermal Enthalpies -2857.739043 Eh
Sum of electronic and thermal Free Energies -2857.905163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2652 82.4645 -22.9412 87.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.3709 1086.2812 -300.4615 318.9647 -35.7347 -378.1598

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