GENERAL INFO

Title: 000016022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 Cl 2 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: -1238.58459316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9364 -0.6336 0.0000 2.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8839 -79.1990 -82.7824 -0.1006 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1238.58462858 Eh
Zero-point correction 0.072962 Eh
Thermal correction to Energy 0.082554 Eh
Thermal correction to Enthalpy 0.083498 Eh
Thermal correction to Gibbs Free Energy 0.036226 Eh
Sum of electronic and zero-point Energies -1238.511666 Eh
Sum of electronic and thermal Energies -1238.502074 Eh
Sum of electronic and thermal Enthalpies -1238.501130 Eh
Sum of electronic and thermal Free Energies -1238.548402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8787 -0.7888 0.0000 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4027 -79.7610 -82.7823 -0.2068 0.0000 0.0000

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