GENERAL INFO

Title: 000235294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7F7N4O2
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: -1452.11545042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0647 -0.0917 -0.1288 1.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6299 -133.2883 -131.2912 -0.6274 2.0318 -0.4027

JOB |

Energies

Energy Value Units
SCF Done: -1452.11542052 Eh
Zero-point correction 0.181541 Eh
Thermal correction to Energy 0.203046 Eh
Thermal correction to Enthalpy 0.203990 Eh
Thermal correction to Gibbs Free Energy 0.129187 Eh
Sum of electronic and zero-point Energies -1451.933880 Eh
Sum of electronic and thermal Energies -1451.912375 Eh
Sum of electronic and thermal Enthalpies -1451.911430 Eh
Sum of electronic and thermal Free Energies -1451.986234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0620 0.1126 0.1367 1.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3087 -133.2796 -131.3462 1.0587 -2.0126 -0.4816

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