GENERAL INFO

Title: /AB-DB Ionophores - Narasin -1 Ionophores - Narasin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499827
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C43H71O11
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: -2509.01382035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.0040 -16.8547 -9.9088 32.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.0759 -404.8990 -385.0960 79.6986 65.6359 -48.1947

JOB |

Energies

Energy Value Units
SCF Done: -2509.01382035 Eh
Zero-point correction 1.102621 Eh
Thermal correction to Energy 1.160848 Eh
Thermal correction to Enthalpy 1.161792 Eh
Thermal correction to Gibbs Free Energy 1.009065 Eh
Sum of electronic and zero-point Energies -2507.911199 Eh
Sum of electronic and thermal Energies -2507.852973 Eh
Sum of electronic and thermal Enthalpies -2507.852029 Eh
Sum of electronic and thermal Free Energies -2508.004755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.0040 -16.8547 -9.9088 32.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.0759 -404.8990 -385.0960 79.6986 65.6359 -48.1947

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