GENERAL INFO

Title: /AB-DB Ionophores - Tetronasin 0 Ionophores - Tetronasin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500283
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C35H54O8
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1968.09536207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2352 -4.0447 2.4176 5.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6509 -247.8428 -239.6757 15.6768 22.3855 5.6434

JOB |

Energies

Energy Value Units
SCF Done: -1968.09536207 Eh
Zero-point correction 0.849575 Eh
Thermal correction to Energy 0.895499 Eh
Thermal correction to Enthalpy 0.896443 Eh
Thermal correction to Gibbs Free Energy 0.767303 Eh
Sum of electronic and zero-point Energies -1967.245787 Eh
Sum of electronic and thermal Energies -1967.199864 Eh
Sum of electronic and thermal Enthalpies -1967.198919 Eh
Sum of electronic and thermal Free Energies -1967.328059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2352 -4.0447 2.4176 5.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6509 -247.8428 -239.6757 15.6768 22.3855 5.6434

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