GENERAL INFO

Title: 000067593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 F 1 N 1 O 1
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: -551.610617728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7963 -2.3575 -0.0077 2.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0897 -80.4397 -80.6715 8.5643 0.0284 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -551.610615686 Eh
Zero-point correction 0.133720 Eh
Thermal correction to Energy 0.144538 Eh
Thermal correction to Enthalpy 0.145482 Eh
Thermal correction to Gibbs Free Energy 0.095453 Eh
Sum of electronic and zero-point Energies -551.476895 Eh
Sum of electronic and thermal Energies -551.466078 Eh
Sum of electronic and thermal Enthalpies -551.465134 Eh
Sum of electronic and thermal Free Energies -551.515162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0177 2.1706 0.0093 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4928 -81.8291 -80.6711 -10.1267 -0.0434 -0.0033

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