GENERAL INFO

Title: /AB-DB Macrolides - Roxithromycin +1 Macrolides - Roxithromycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500456
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C41H77N2O15
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: -2846.42400498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3853 3.2538 -4.0876 9.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9974 -331.8499 -368.6260 0.2708 9.0663 25.3240

JOB |

Energies

Energy Value Units
SCF Done: -2846.42400498 Eh
Zero-point correction 1.192890 Eh
Thermal correction to Energy 1.259196 Eh
Thermal correction to Enthalpy 1.260140 Eh
Thermal correction to Gibbs Free Energy 1.089056 Eh
Sum of electronic and zero-point Energies -2845.231115 Eh
Sum of electronic and thermal Energies -2845.164809 Eh
Sum of electronic and thermal Enthalpies -2845.163865 Eh
Sum of electronic and thermal Free Energies -2845.334949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3853 3.2538 -4.0876 9.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9973 -331.8499 -368.6260 0.2708 9.0663 25.3240

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