GENERAL INFO

Title: 000246769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F3N2O3
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: -980.706867587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6920 3.7298 0.0018 8.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8855 -100.0461 -96.9327 -13.0079 -0.0092 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -980.706865698 Eh
Zero-point correction 0.156277 Eh
Thermal correction to Energy 0.170235 Eh
Thermal correction to Enthalpy 0.171179 Eh
Thermal correction to Gibbs Free Energy 0.114833 Eh
Sum of electronic and zero-point Energies -980.550588 Eh
Sum of electronic and thermal Energies -980.536631 Eh
Sum of electronic and thermal Enthalpies -980.535687 Eh
Sum of electronic and thermal Free Energies -980.592033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7400 -3.6290 -0.0001 8.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2347 -100.8842 -96.9328 12.6222 -0.0020 0.0009

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