GENERAL INFO

Title: 000011847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 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: -332.607431289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5726 -1.8011 0.0002 2.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0758 -63.3119 -74.2594 -4.3905 0.0005 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -332.607431429 Eh
Zero-point correction 0.082121 Eh
Thermal correction to Energy 0.090616 Eh
Thermal correction to Enthalpy 0.091560 Eh
Thermal correction to Gibbs Free Energy 0.046508 Eh
Sum of electronic and zero-point Energies -332.525311 Eh
Sum of electronic and thermal Energies -332.516816 Eh
Sum of electronic and thermal Enthalpies -332.515872 Eh
Sum of electronic and thermal Free Energies -332.560924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5763 1.7978 0.0002 2.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1475 -61.5479 -74.2595 -3.6435 -0.0005 0.0007

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