GENERAL INFO

Title: /AB-DB Ionophores - Lasalocid -1 Ionophores - Lasalocid -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499980
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C34H53O8
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: -1929.56272961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.3750 28.4724 -8.4366 36.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.4010 -370.5317 -300.6766 114.5934 -50.0377 57.7347

JOB |

Energies

Energy Value Units
SCF Done: -1929.56272961 Eh
Zero-point correction 0.830478 Eh
Thermal correction to Energy 0.875485 Eh
Thermal correction to Enthalpy 0.876429 Eh
Thermal correction to Gibbs Free Energy 0.749812 Eh
Sum of electronic and zero-point Energies -1928.732252 Eh
Sum of electronic and thermal Energies -1928.687245 Eh
Sum of electronic and thermal Enthalpies -1928.686301 Eh
Sum of electronic and thermal Free Energies -1928.812917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.3750 28.4724 -8.4366 36.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.4010 -370.5317 -300.6766 114.5934 -50.0377 57.7347

Report data Creative Commons License
This HTML file Creative Commons License