GENERAL INFO

Title: /AB-DB Quinolones - Temafloxacin 0 Quinolones - Temafloxacin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500424
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H18F3N3O3
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: -1500.54205652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-45.4386 6.8537 32.5453 56.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.9124 -203.5915 -195.9157 163.8359 172.0011 -92.7414

JOB |

Energies

Energy Value Units
SCF Done: -1500.54205652 Eh
Zero-point correction 0.368839 Eh
Thermal correction to Energy 0.394096 Eh
Thermal correction to Enthalpy 0.395040 Eh
Thermal correction to Gibbs Free Energy 0.312011 Eh
Sum of electronic and zero-point Energies -1500.173218 Eh
Sum of electronic and thermal Energies -1500.147961 Eh
Sum of electronic and thermal Enthalpies -1500.147017 Eh
Sum of electronic and thermal Free Energies -1500.230045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-45.4386 6.8537 32.5453 56.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.9123 -203.5915 -195.9156 163.8359 172.0010 -92.7414

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