GENERAL INFO

Title: 000223068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5FN2O7
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: -1042.39044458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8743 -1.7217 0.3349 5.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3148 -112.4969 -103.8688 0.7359 -12.4093 -1.9493

JOB |

Energies

Energy Value Units
SCF Done: -1042.39041681 Eh
Zero-point correction 0.137343 Eh
Thermal correction to Energy 0.153422 Eh
Thermal correction to Enthalpy 0.154366 Eh
Thermal correction to Gibbs Free Energy 0.091125 Eh
Sum of electronic and zero-point Energies -1042.253073 Eh
Sum of electronic and thermal Energies -1042.236995 Eh
Sum of electronic and thermal Enthalpies -1042.236051 Eh
Sum of electronic and thermal Free Energies -1042.299292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8178 -1.8645 0.3858 5.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0680 -112.8977 -98.9856 0.6784 -12.6883 0.2744

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