GENERAL INFO

Title: /AB-DB Orthosomycins - Avilamycin 0 Orthosomycins - Avilamycin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500474
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C61H88Cl2O32
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: -5705.02100229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3282 2.7467 5.1157 9.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-617.7866 -564.7467 -556.3722 -38.0436 -24.7692 -22.6887

JOB |

Energies

Energy Value Units
SCF Done: -5705.02100229 Eh
Zero-point correction 1.506734 Eh
Thermal correction to Energy 1.603808 Eh
Thermal correction to Enthalpy 1.604752 Eh
Thermal correction to Gibbs Free Energy 1.358969 Eh
Sum of electronic and zero-point Energies -5703.514268 Eh
Sum of electronic and thermal Energies -5703.417195 Eh
Sum of electronic and thermal Enthalpies -5703.416250 Eh
Sum of electronic and thermal Free Energies -5703.662033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3282 2.7468 5.1157 9.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-617.7863 -564.7466 -556.3722 -38.0433 -24.7691 -22.6885

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