GENERAL INFO

Title: 000175770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 1 Cl 2 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: -1543.24411209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4742 1.0339 0.0001 1.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9768 -112.5812 -123.3782 -4.0856 -0.0002 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1543.24404841 Eh
Zero-point correction 0.134212 Eh
Thermal correction to Energy 0.148461 Eh
Thermal correction to Enthalpy 0.149405 Eh
Thermal correction to Gibbs Free Energy 0.090793 Eh
Sum of electronic and zero-point Energies -1543.109836 Eh
Sum of electronic and thermal Energies -1543.095588 Eh
Sum of electronic and thermal Enthalpies -1543.094644 Eh
Sum of electronic and thermal Free Energies -1543.153255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3981 1.1350 -0.0001 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6074 -111.6441 -123.3777 2.5038 0.0000 -0.0012

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