GENERAL INFO

Title: /AB-DB Quinolones - Difloxacin -1 Quinolones - Difloxacin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499859
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H18F2N3O3
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: -1400.84361030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.0346 16.1298 -0.0167 33.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9492 -213.9978 -157.7053 58.9552 1.6510 -4.5960

JOB |

Energies

Energy Value Units
SCF Done: -1400.84361030 Eh
Zero-point correction 0.361553 Eh
Thermal correction to Energy 0.385702 Eh
Thermal correction to Enthalpy 0.386646 Eh
Thermal correction to Gibbs Free Energy 0.305041 Eh
Sum of electronic and zero-point Energies -1400.482057 Eh
Sum of electronic and thermal Energies -1400.457908 Eh
Sum of electronic and thermal Enthalpies -1400.456964 Eh
Sum of electronic and thermal Free Energies -1400.538569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.0346 16.1298 -0.0167 33.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9492 -213.9978 -157.7053 58.9552 1.6510 -4.5960

Report data Creative Commons License
This HTML file Creative Commons License