GENERAL INFO

Title: /AB-DB Ionophores - Salinomycin -1 Ionophores - Salinomycin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500227
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C42H69O11
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: -2469.69871095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0883 -15.8704 0.7603 21.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.6204 -361.1130 -352.2086 17.6882 6.5029 4.0078

JOB |

Energies

Energy Value Units
SCF Done: -2469.69871095 Eh
Zero-point correction 1.075826 Eh
Thermal correction to Energy 1.132213 Eh
Thermal correction to Enthalpy 1.133158 Eh
Thermal correction to Gibbs Free Energy 0.984312 Eh
Sum of electronic and zero-point Energies -2468.622885 Eh
Sum of electronic and thermal Energies -2468.566498 Eh
Sum of electronic and thermal Enthalpies -2468.565553 Eh
Sum of electronic and thermal Free Energies -2468.714399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0883 -15.8704 0.7603 21.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.6204 -361.1130 -352.2086 17.6882 6.5029 4.0078

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