GENERAL INFO

Title: /AB-DB Ionophores - Monensin -1 Ionophores - Monensin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500574
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C36H61O11
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: -2236.26990454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9474 -2.2382 -11.7402 13.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.7299 -287.2809 -285.8758 12.0422 22.0956 -3.1410

JOB |

Energies

Energy Value Units
SCF Done: -2236.26990454 Eh
Zero-point correction 0.952268 Eh
Thermal correction to Energy 1.001519 Eh
Thermal correction to Enthalpy 1.002463 Eh
Thermal correction to Gibbs Free Energy 0.873087 Eh
Sum of electronic and zero-point Energies -2235.317637 Eh
Sum of electronic and thermal Energies -2235.268385 Eh
Sum of electronic and thermal Enthalpies -2235.267441 Eh
Sum of electronic and thermal Free Energies -2235.396817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9474 -2.2382 -11.7402 13.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.7299 -287.2809 -285.8758 12.0423 22.0956 -3.1411

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