GENERAL INFO

Title: 000117555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 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: -331.641118013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8157 4.8438 -1.1745 5.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3864 -69.5300 -62.4092 -4.1962 -0.1862 -0.5002

JOB |

Energies

Energy Value Units
SCF Done: -331.641119251 Eh
Zero-point correction 0.075503 Eh
Thermal correction to Energy 0.083597 Eh
Thermal correction to Enthalpy 0.084541 Eh
Thermal correction to Gibbs Free Energy 0.040439 Eh
Sum of electronic and zero-point Energies -331.565616 Eh
Sum of electronic and thermal Energies -331.557523 Eh
Sum of electronic and thermal Enthalpies -331.556578 Eh
Sum of electronic and thermal Free Energies -331.600680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2157 0.0870 -5.1627 5.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8468 -66.5840 -67.3129 -0.9986 4.6371 7.8065

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