GENERAL INFO

Title: 000095324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -481.949316827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.0047 -1.2849 1.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1032 -77.5127 -79.4948 -6.6381 -0.0041 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -481.949294109 Eh
Zero-point correction 0.081799 Eh
Thermal correction to Energy 0.092199 Eh
Thermal correction to Enthalpy 0.093143 Eh
Thermal correction to Gibbs Free Energy 0.042486 Eh
Sum of electronic and zero-point Energies -481.867495 Eh
Sum of electronic and thermal Energies -481.857095 Eh
Sum of electronic and thermal Enthalpies -481.856151 Eh
Sum of electronic and thermal Free Energies -481.906808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.0007 -1.2853 1.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1395 -61.4766 -80.7325 1.3940 -0.0121 0.0031

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