GENERAL INFO

Title: 000294122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F6N2O3
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: -1432.78733697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3469 2.6697 0.7800 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3443 -130.6085 -134.8295 -0.0731 0.9310 -2.8092

JOB |

Energies

Energy Value Units
SCF Done: -1432.78732558 Eh
Zero-point correction 0.199265 Eh
Thermal correction to Energy 0.220345 Eh
Thermal correction to Enthalpy 0.221289 Eh
Thermal correction to Gibbs Free Energy 0.147345 Eh
Sum of electronic and zero-point Energies -1432.588061 Eh
Sum of electronic and thermal Energies -1432.566981 Eh
Sum of electronic and thermal Enthalpies -1432.566036 Eh
Sum of electronic and thermal Free Energies -1432.639981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3592 2.6210 -0.9258 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4909 -130.3043 -135.0569 -0.0875 1.2785 2.4502

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