GENERAL INFO

Title: /AB-DB Ionophores - Maduramicin -1 Ionophores - Maduramicin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499825
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C47H79O17
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: -3117.56651962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6504 -53.1888 15.6379 57.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.7973 -759.9275 -423.0607 -117.4868 40.0772 158.3119

JOB |

Energies

Energy Value Units
SCF Done: -3117.56651962 Eh
Zero-point correction 1.247726 Eh
Thermal correction to Energy 1.315707 Eh
Thermal correction to Enthalpy 1.316651 Eh
Thermal correction to Gibbs Free Energy 1.139484 Eh
Sum of electronic and zero-point Energies -3116.318794 Eh
Sum of electronic and thermal Energies -3116.250812 Eh
Sum of electronic and thermal Enthalpies -3116.249868 Eh
Sum of electronic and thermal Free Energies -3116.427036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6504 -53.1888 15.6379 57.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.7974 -759.9272 -423.0607 -117.4870 40.0773 158.3119

Report data Creative Commons License
This HTML file Creative Commons License