GENERAL INFO

Title: 000149473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 N 2 O 4
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: -819.535800658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1539 0.0002 -0.1471 7.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3023 -93.9630 -92.0517 9.8039 -0.7666 -3.7397

JOB |

Energies

Energy Value Units
SCF Done: -819.535764413 Eh
Zero-point correction 0.174443 Eh
Thermal correction to Energy 0.187934 Eh
Thermal correction to Enthalpy 0.188878 Eh
Thermal correction to Gibbs Free Energy 0.132390 Eh
Sum of electronic and zero-point Energies -819.361322 Eh
Sum of electronic and thermal Energies -819.347830 Eh
Sum of electronic and thermal Enthalpies -819.346886 Eh
Sum of electronic and thermal Free Energies -819.403375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1529 0.1650 0.0957 7.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1249 -95.3796 -91.0361 -9.1616 2.2248 -3.1859

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