GENERAL INFO

Title: 000298675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3FN2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -739.648457876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2981 -2.1364 0.1776 5.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3024 -73.2107 -75.1831 3.2025 -1.2911 2.5476

JOB |

Energies

Energy Value Units
SCF Done: -739.648494157 Eh
Zero-point correction 0.092144 Eh
Thermal correction to Energy 0.102893 Eh
Thermal correction to Enthalpy 0.103838 Eh
Thermal correction to Gibbs Free Energy 0.054211 Eh
Sum of electronic and zero-point Energies -739.556350 Eh
Sum of electronic and thermal Energies -739.545601 Eh
Sum of electronic and thermal Enthalpies -739.544657 Eh
Sum of electronic and thermal Free Energies -739.594283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1851 -2.4035 0.0256 5.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5474 -73.5636 -74.3818 3.0166 -0.7447 2.5531

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