GENERAL INFO

Title: 000292251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Br2O2
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: -368.463092120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6173 -0.0012 4.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7034 -74.3539 -70.4778 -0.0001 -0.0002 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -368.463092120 Eh
Zero-point correction 0.058060 Eh
Thermal correction to Energy 0.066322 Eh
Thermal correction to Enthalpy 0.067266 Eh
Thermal correction to Gibbs Free Energy 0.022268 Eh
Sum of electronic and zero-point Energies -368.405032 Eh
Sum of electronic and thermal Energies -368.396770 Eh
Sum of electronic and thermal Enthalpies -368.395826 Eh
Sum of electronic and thermal Free Energies -368.440824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6173 -0.0001 4.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7034 -70.4744 -70.4778 0.0000 0.0000 0.0004

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