GENERAL INFO

Title: 000011744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Br 3 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: -345.614647143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0898 -1.0617 0.0009 1.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6295 -82.3652 -78.4077 -8.7414 0.0016 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -345.614654758 Eh
Zero-point correction 0.084702 Eh
Thermal correction to Energy 0.095613 Eh
Thermal correction to Enthalpy 0.096558 Eh
Thermal correction to Gibbs Free Energy 0.043210 Eh
Sum of electronic and zero-point Energies -345.529953 Eh
Sum of electronic and thermal Energies -345.519041 Eh
Sum of electronic and thermal Enthalpies -345.518097 Eh
Sum of electronic and thermal Free Energies -345.571444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2063 0.0102 -0.9269 1.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8475 -78.4088 -84.9210 -0.0934 9.0079 0.0678

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