GENERAL INFO

Title: 000296593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7FN2O4
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: -894.443797220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6338 0.7200 -2.4700 9.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4883 -103.2106 -95.6297 -7.7928 -2.7015 -2.9620

JOB |

Energies

Energy Value Units
SCF Done: -894.443815592 Eh
Zero-point correction 0.162091 Eh
Thermal correction to Energy 0.176502 Eh
Thermal correction to Enthalpy 0.177446 Eh
Thermal correction to Gibbs Free Energy 0.118297 Eh
Sum of electronic and zero-point Energies -894.281725 Eh
Sum of electronic and thermal Energies -894.267314 Eh
Sum of electronic and thermal Enthalpies -894.266370 Eh
Sum of electronic and thermal Free Energies -894.325518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6583 0.2347 -2.4782 9.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5131 -104.1967 -94.7605 -8.0602 -0.2700 -0.5474

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