GENERAL INFO

Title: /AB-DB Macrolides - Modithromycin +1 Macrolides - Modithromycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500454
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C43H65N6O11
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: -2833.48412708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6379 41.2097 3.5681 45.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1005 9.7374 -302.6880 -130.5825 10.7983 8.4509

JOB |

Energies

Energy Value Units
SCF Done: -2833.48412708 Eh
Zero-point correction 1.071505 Eh
Thermal correction to Energy 1.133209 Eh
Thermal correction to Enthalpy 1.134153 Eh
Thermal correction to Gibbs Free Energy 0.973047 Eh
Sum of electronic and zero-point Energies -2832.412622 Eh
Sum of electronic and thermal Energies -2832.350918 Eh
Sum of electronic and thermal Enthalpies -2832.349974 Eh
Sum of electronic and thermal Free Energies -2832.511080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6379 41.2097 3.5681 45.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1005 9.7374 -302.6880 -130.5824 10.7983 8.4509

Report data Creative Commons License
This HTML file Creative Commons License