GENERAL INFO

Title: 000230405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Br2O2
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: -372.099851628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9239 -1.2512 0.2442 3.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6455 -71.8037 -75.9946 -2.2869 -5.7197 0.7146

JOB |

Energies

Energy Value Units
SCF Done: -372.099867149 Eh
Zero-point correction 0.123925 Eh
Thermal correction to Energy 0.135336 Eh
Thermal correction to Enthalpy 0.136280 Eh
Thermal correction to Gibbs Free Energy 0.083595 Eh
Sum of electronic and zero-point Energies -371.975942 Eh
Sum of electronic and thermal Energies -371.964531 Eh
Sum of electronic and thermal Enthalpies -371.963587 Eh
Sum of electronic and thermal Free Energies -372.016272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7046 -1.6206 -0.4833 3.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8518 -71.8182 -73.9295 -2.4884 -6.3562 2.5334

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