GENERAL INFO

Title: 000262946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrF5O
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: -894.077841291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3115 0.2033 0.3016 1.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4768 -103.5587 -88.7420 -3.5405 1.4835 -0.7951

JOB |

Energies

Energy Value Units
SCF Done: -894.077832048 Eh
Zero-point correction 0.107217 Eh
Thermal correction to Energy 0.121792 Eh
Thermal correction to Enthalpy 0.122737 Eh
Thermal correction to Gibbs Free Energy 0.062926 Eh
Sum of electronic and zero-point Energies -893.970615 Eh
Sum of electronic and thermal Energies -893.956040 Eh
Sum of electronic and thermal Enthalpies -893.955096 Eh
Sum of electronic and thermal Free Energies -894.014906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3132 -0.3491 -0.0827 1.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1393 -103.0445 -88.6131 2.6848 0.1187 0.7207

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