GENERAL INFO

Title: 000297748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Br2F3NO
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: -648.505561787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2977 1.7645 -2.3694 4.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6154 -91.3279 -82.3882 -1.5717 -4.6140 -1.3852

JOB |

Energies

Energy Value Units
SCF Done: -648.505615794 Eh
Zero-point correction 0.089629 Eh
Thermal correction to Energy 0.102673 Eh
Thermal correction to Enthalpy 0.103617 Eh
Thermal correction to Gibbs Free Energy 0.044638 Eh
Sum of electronic and zero-point Energies -648.415987 Eh
Sum of electronic and thermal Energies -648.402943 Eh
Sum of electronic and thermal Enthalpies -648.401999 Eh
Sum of electronic and thermal Free Energies -648.460978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0712 -3.1856 -0.1739 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6740 -81.6835 -89.9897 1.1868 3.8743 -4.1521

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