GENERAL INFO

Title: /AB-DB Monobactams - Nocardicin -2 Monobactams - Nocardicin -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500698
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H22N4O9
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -1785.97164318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.1782 25.5359 3.4667 37.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.7631 -385.1858 -219.5496 90.8668 -74.7299 18.6162

JOB |

Energies

Energy Value Units
SCF Done: -1785.97164318 Eh
Zero-point correction 0.440997 Eh
Thermal correction to Energy 0.474271 Eh
Thermal correction to Enthalpy 0.475215 Eh
Thermal correction to Gibbs Free Energy 0.371158 Eh
Sum of electronic and zero-point Energies -1785.530646 Eh
Sum of electronic and thermal Energies -1785.497372 Eh
Sum of electronic and thermal Enthalpies -1785.496428 Eh
Sum of electronic and thermal Free Energies -1785.600485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.1782 25.5359 3.4667 37.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.7633 -385.1860 -219.5496 90.8670 -74.7299 18.6163

Report data Creative Commons License
This HTML file Creative Commons License