GENERAL INFO

Title: 000103493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 2 O 4
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: -560.432450859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0547 -5.2147 0.4891 5.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2028 -88.5934 -91.3492 -1.2746 -12.1752 -0.0869

JOB |

Energies

Energy Value Units
SCF Done: -560.432473251 Eh
Zero-point correction 0.136365 Eh
Thermal correction to Energy 0.151181 Eh
Thermal correction to Enthalpy 0.152125 Eh
Thermal correction to Gibbs Free Energy 0.090439 Eh
Sum of electronic and zero-point Energies -560.296108 Eh
Sum of electronic and thermal Energies -560.281293 Eh
Sum of electronic and thermal Enthalpies -560.280349 Eh
Sum of electronic and thermal Free Energies -560.342034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0448 5.2378 5.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6874 -92.8540 -82.4780 -11.2313 -0.1444 -0.0528

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