GENERAL INFO

Title: /AB-DB Macrolides - Fidaxomicin 0 Macrolides - Fidaxomicin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500679
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C52H74Cl2O18
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4300.49174816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5451 -0.7928 -4.2901 4.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.2111 -386.9320 -423.9918 -7.9735 -17.9868 24.8393

JOB |

Energies

Energy Value Units
SCF Done: -4300.49174816 Eh
Zero-point correction 1.221007 Eh
Thermal correction to Energy 1.299098 Eh
Thermal correction to Enthalpy 1.300042 Eh
Thermal correction to Gibbs Free Energy 1.098990 Eh
Sum of electronic and zero-point Energies -4299.270741 Eh
Sum of electronic and thermal Energies -4299.192650 Eh
Sum of electronic and thermal Enthalpies -4299.191706 Eh
Sum of electronic and thermal Free Energies -4299.392758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5451 -0.7929 -4.2901 4.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.2111 -386.9320 -423.9918 -7.9735 -17.9868 24.8394

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