GENERAL INFO

Title: 000095386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -332.862372527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4143 0.5397 1.0906 1.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4141 -69.3366 -70.3033 -5.2423 2.6078 -2.0473

JOB |

Energies

Energy Value Units
SCF Done: -332.862331456 Eh
Zero-point correction 0.096438 Eh
Thermal correction to Energy 0.106159 Eh
Thermal correction to Enthalpy 0.107103 Eh
Thermal correction to Gibbs Free Energy 0.058792 Eh
Sum of electronic and zero-point Energies -332.765894 Eh
Sum of electronic and thermal Energies -332.756173 Eh
Sum of electronic and thermal Enthalpies -332.755229 Eh
Sum of electronic and thermal Free Energies -332.803540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3690 -0.6325 -1.0569 1.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2230 -56.0874 -70.3125 1.5040 0.6063 -3.9252

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