GENERAL INFO

Title: /AB-DB Ionophores - Calcimycin -1 Ionophores - Calcimycin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500020
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C29H36N3O6
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: -1742.60308265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8248 6.4306 -9.2964 26.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.1770 -225.9624 -226.8740 -40.6811 46.9862 9.1940

JOB |

Energies

Energy Value Units
SCF Done: -1742.60308265 Eh
Zero-point correction 0.619214 Eh
Thermal correction to Energy 0.654860 Eh
Thermal correction to Enthalpy 0.655804 Eh
Thermal correction to Gibbs Free Energy 0.550242 Eh
Sum of electronic and zero-point Energies -1741.983868 Eh
Sum of electronic and thermal Energies -1741.948223 Eh
Sum of electronic and thermal Enthalpies -1741.947278 Eh
Sum of electronic and thermal Free Energies -1742.052841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8248 6.4306 -9.2964 26.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.1768 -225.9624 -226.8740 -40.6811 46.9862 9.1940

Report data Creative Commons License
This HTML file Creative Commons License