GENERAL INFO

Title: /AB-DB Cephalosporins - Loracarbef 0 Cephalosporins - Loracarbef 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500448
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H16ClN3O4
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: -1544.70065326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3890 -40.2635 -8.3078 45.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7486 -150.9072 -185.1608 -13.3012 -51.2790 -112.5378

JOB |

Energies

Energy Value Units
SCF Done: -1544.70065326 Eh
Zero-point correction 0.312310 Eh
Thermal correction to Energy 0.334035 Eh
Thermal correction to Enthalpy 0.334979 Eh
Thermal correction to Gibbs Free Energy 0.257902 Eh
Sum of electronic and zero-point Energies -1544.388343 Eh
Sum of electronic and thermal Energies -1544.366619 Eh
Sum of electronic and thermal Enthalpies -1544.365674 Eh
Sum of electronic and thermal Free Energies -1544.442751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3890 -40.2635 -8.3078 45.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7486 -150.9071 -185.1608 -13.3012 -51.2790 -112.5378

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