GENERAL INFO

Title: 000033128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 Cl 1 O 2
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: -892.432209007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6330 -1.2171 -0.0002 1.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3901 -83.6623 -80.7987 7.2986 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -892.432270873 Eh
Zero-point correction 0.092483 Eh
Thermal correction to Energy 0.102584 Eh
Thermal correction to Enthalpy 0.103528 Eh
Thermal correction to Gibbs Free Energy 0.054758 Eh
Sum of electronic and zero-point Energies -892.339788 Eh
Sum of electronic and thermal Energies -892.329687 Eh
Sum of electronic and thermal Enthalpies -892.328743 Eh
Sum of electronic and thermal Free Energies -892.377513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2955 0.4523 0.0002 1.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3292 -85.8141 -80.7999 5.0655 0.0002 -0.0002

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