GENERAL INFO

Title: /AB-DB Fusidanes - Fusidic_acid -1 Fusidanes - Fusidic_acid -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500002
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C31H47O6
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: -1661.12720052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.5387 8.6647 4.3523 24.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.4168 -237.4284 -239.4810 41.4503 -4.7068 -11.5667

JOB |

Energies

Energy Value Units
SCF Done: -1661.12720052 Eh
Zero-point correction 0.737932 Eh
Thermal correction to Energy 0.776773 Eh
Thermal correction to Enthalpy 0.777717 Eh
Thermal correction to Gibbs Free Energy 0.667588 Eh
Sum of electronic and zero-point Energies -1660.389268 Eh
Sum of electronic and thermal Energies -1660.350427 Eh
Sum of electronic and thermal Enthalpies -1660.349483 Eh
Sum of electronic and thermal Free Energies -1660.459612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.5387 8.6647 4.3523 24.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.4168 -237.4284 -239.4810 41.4503 -4.7069 -11.5667

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