GENERAL INFO

Title: 000085954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 6 N 1 O 2
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: -996.809770066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1507 -2.0238 1.5565 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6842 -80.6763 -73.4769 -0.0097 -7.3340 3.2436

JOB |

Energies

Energy Value Units
SCF Done: -996.809791693 Eh
Zero-point correction 0.111238 Eh
Thermal correction to Energy 0.125620 Eh
Thermal correction to Enthalpy 0.126564 Eh
Thermal correction to Gibbs Free Energy 0.069569 Eh
Sum of electronic and zero-point Energies -996.698553 Eh
Sum of electronic and thermal Energies -996.684172 Eh
Sum of electronic and thermal Enthalpies -996.683228 Eh
Sum of electronic and thermal Free Energies -996.740223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2647 -2.1693 -1.1440 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5186 -82.1412 -72.2345 -1.6525 -6.8697 -1.9983

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