GENERAL INFO

Title: /AB-DB Cephalosporins - Loracarbef -1 Cephalosporins - Loracarbef -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499848
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H15ClN3O4
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: -1544.23838760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5038 -10.9372 -22.7716 27.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0059 -211.9285 -214.0132 -28.7135 -41.9303 -30.7806

JOB |

Energies

Energy Value Units
SCF Done: -1544.23838760 Eh
Zero-point correction 0.297239 Eh
Thermal correction to Energy 0.319007 Eh
Thermal correction to Enthalpy 0.319951 Eh
Thermal correction to Gibbs Free Energy 0.241974 Eh
Sum of electronic and zero-point Energies -1543.941148 Eh
Sum of electronic and thermal Energies -1543.919380 Eh
Sum of electronic and thermal Enthalpies -1543.918436 Eh
Sum of electronic and thermal Free Energies -1543.996414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5038 -10.9372 -22.7716 27.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0059 -211.9285 -214.0132 -28.7135 -41.9303 -30.7806

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