GENERAL INFO

Title: /AB-DB Ionophores - Ionomycin -1 Ionophores - Ionomycin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500132
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C41H71O9
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: -2282.35967903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7901 12.2158 12.1380 19.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.6829 -371.8305 -316.7472 32.1121 -0.9961 -15.2300

JOB |

Energies

Energy Value Units
SCF Done: -2282.35967903 Eh
Zero-point correction 1.078781 Eh
Thermal correction to Energy 1.136289 Eh
Thermal correction to Enthalpy 1.137234 Eh
Thermal correction to Gibbs Free Energy 0.983515 Eh
Sum of electronic and zero-point Energies -2281.280898 Eh
Sum of electronic and thermal Energies -2281.223390 Eh
Sum of electronic and thermal Enthalpies -2281.222445 Eh
Sum of electronic and thermal Free Energies -2281.376164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7901 12.2158 12.1380 19.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.6829 -371.8305 -316.7471 32.1121 -0.9961 -15.2300

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