GENERAL INFO

Title: 000294314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F6NO5
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: -1489.71264677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5341 -0.6732 1.4875 3.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5944 -135.5338 -143.3417 -3.7716 -10.0765 0.2943

JOB |

Energies

Energy Value Units
SCF Done: -1489.71265588 Eh
Zero-point correction 0.183187 Eh
Thermal correction to Energy 0.205656 Eh
Thermal correction to Enthalpy 0.206601 Eh
Thermal correction to Gibbs Free Energy 0.127766 Eh
Sum of electronic and zero-point Energies -1489.529469 Eh
Sum of electronic and thermal Energies -1489.507000 Eh
Sum of electronic and thermal Enthalpies -1489.506055 Eh
Sum of electronic and thermal Free Energies -1489.584890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7161 1.0844 -0.7326 3.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1888 -140.6729 -136.0635 7.0045 3.2974 1.1901

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