GENERAL INFO

Title: /AB-DB Macrolides - Spiramycin +2 Macrolides - Spiramycin +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500652
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C43H76N2O14
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -2846.72466331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.4639 60.7330 39.9067 79.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
36.0108 113.0089 -61.0064 327.4352 256.7221 312.4843

JOB |

Energies

Energy Value Units
SCF Done: -2846.72466331 Eh
Zero-point correction 1.193576 Eh
Thermal correction to Energy 1.258511 Eh
Thermal correction to Enthalpy 1.259455 Eh
Thermal correction to Gibbs Free Energy 1.090390 Eh
Sum of electronic and zero-point Energies -2845.531087 Eh
Sum of electronic and thermal Energies -2845.466152 Eh
Sum of electronic and thermal Enthalpies -2845.465208 Eh
Sum of electronic and thermal Free Energies -2845.634274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.4639 60.7330 39.9067 79.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
36.0108 113.0087 -61.0064 327.4352 256.7221 312.4844

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