GENERAL INFO

Title: 000009593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5942
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: -551.592717321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0768 5.3101 0.0171 5.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8255 -70.5776 -80.7252 -12.4146 -0.0816 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -551.592695615 Eh
Zero-point correction 0.134388 Eh
Thermal correction to Energy 0.144948 Eh
Thermal correction to Enthalpy 0.145892 Eh
Thermal correction to Gibbs Free Energy 0.095891 Eh
Sum of electronic and zero-point Energies -551.458308 Eh
Sum of electronic and thermal Energies -551.447747 Eh
Sum of electronic and thermal Enthalpies -551.446803 Eh
Sum of electronic and thermal Free Energies -551.496805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2109 5.3067 0.0171 5.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9705 -71.3372 -80.7244 -19.2648 -0.0989 -0.0111

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