GENERAL INFO

Title: /AB-DB Phenicols - Chloramphenicol 0 Phenicols - Chloramphenicol 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499904
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H12Cl2N2O5
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: -1832.33985817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5180 -4.8826 0.0802 8.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5729 -125.5092 -122.7965 1.1041 -2.4872 -6.4871

JOB |

Energies

Energy Value Units
SCF Done: -1832.33985817 Eh
Zero-point correction 0.233785 Eh
Thermal correction to Energy 0.254204 Eh
Thermal correction to Enthalpy 0.255149 Eh
Thermal correction to Gibbs Free Energy 0.179473 Eh
Sum of electronic and zero-point Energies -1832.106073 Eh
Sum of electronic and thermal Energies -1832.085654 Eh
Sum of electronic and thermal Enthalpies -1832.084710 Eh
Sum of electronic and thermal Free Energies -1832.160385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5179 -4.8826 0.0802 8.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5728 -125.5092 -122.7965 1.1043 -2.4872 -6.4871

Report data Creative Commons License
This HTML file Creative Commons License