GENERAL INFO

Title: /AB-DB Ionophores - Nanchangmycin -1 Ionophores - Nanchangmycin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500030
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C47H77O14
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: -2890.70346171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.6645 12.6554 16.9688 36.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-556.4819 -484.6564 -403.3457 -124.0957 -108.7637 -55.8551

JOB |

Energies

Energy Value Units
SCF Done: -2890.70346171 Eh
Zero-point correction 1.209312 Eh
Thermal correction to Energy 1.274875 Eh
Thermal correction to Enthalpy 1.275819 Eh
Thermal correction to Gibbs Free Energy 1.106424 Eh
Sum of electronic and zero-point Energies -2889.494149 Eh
Sum of electronic and thermal Energies -2889.428586 Eh
Sum of electronic and thermal Enthalpies -2889.427642 Eh
Sum of electronic and thermal Free Energies -2889.597038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.6645 12.6553 16.9688 36.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-556.4818 -484.6563 -403.3457 -124.0957 -108.7637 -55.8552

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