GENERAL INFO

Title: 000078078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -556.820196535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8453 -1.0684 -0.0034 3.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2990 -95.8913 -85.5962 9.1012 0.0053 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -556.820177034 Eh
Zero-point correction 0.070802 Eh
Thermal correction to Energy 0.082099 Eh
Thermal correction to Enthalpy 0.083044 Eh
Thermal correction to Gibbs Free Energy 0.031305 Eh
Sum of electronic and zero-point Energies -556.749375 Eh
Sum of electronic and thermal Energies -556.738078 Eh
Sum of electronic and thermal Enthalpies -556.737133 Eh
Sum of electronic and thermal Free Energies -556.788872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9539 0.7161 0.0034 3.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7610 -93.5109 -85.5972 -10.6382 -0.0041 0.0049

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