GENERAL INFO

Title: 000223085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3F3N2O2
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: -788.972309172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8984 1.6310 0.0005 3.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2917 -64.0398 -71.1273 2.8949 0.0012 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -788.972321541 Eh
Zero-point correction 0.091733 Eh
Thermal correction to Energy 0.101811 Eh
Thermal correction to Enthalpy 0.102756 Eh
Thermal correction to Gibbs Free Energy 0.056105 Eh
Sum of electronic and zero-point Energies -788.880588 Eh
Sum of electronic and thermal Energies -788.870510 Eh
Sum of electronic and thermal Enthalpies -788.869566 Eh
Sum of electronic and thermal Free Energies -788.916217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9241 1.5846 0.0005 3.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3580 -64.0517 -71.1273 2.5115 0.0014 0.0008

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