GENERAL INFO

Title: /AB-DB Ionophores - Semduramicin -1 Ionophores - Semduramicin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499831
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C45H75O16
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: -2963.74074346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4546 -36.9496 -7.1292 42.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-462.8625 -655.5924 -377.0969 -161.3105 -19.2237 -41.2439

JOB |

Energies

Energy Value Units
SCF Done: -2963.74074346 Eh
Zero-point correction 1.185300 Eh
Thermal correction to Energy 1.249926 Eh
Thermal correction to Enthalpy 1.250870 Eh
Thermal correction to Gibbs Free Energy 1.079838 Eh
Sum of electronic and zero-point Energies -2962.555444 Eh
Sum of electronic and thermal Energies -2962.490818 Eh
Sum of electronic and thermal Enthalpies -2962.489874 Eh
Sum of electronic and thermal Free Energies -2962.660905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4546 -36.9496 -7.1291 42.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-462.8627 -655.5923 -377.0969 -161.3106 -19.2237 -41.2438

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