GENERAL INFO

Title: 000230403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Br2O4
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: -521.212595468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6034 0.1006 -0.6244 0.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1651 -82.1748 -89.8420 5.2824 -6.7067 -2.5895

JOB |

Energies

Energy Value Units
SCF Done: -521.212639782 Eh
Zero-point correction 0.109302 Eh
Thermal correction to Energy 0.121987 Eh
Thermal correction to Enthalpy 0.122932 Eh
Thermal correction to Gibbs Free Energy 0.067927 Eh
Sum of electronic and zero-point Energies -521.103338 Eh
Sum of electronic and thermal Energies -521.090652 Eh
Sum of electronic and thermal Enthalpies -521.089708 Eh
Sum of electronic and thermal Free Energies -521.144713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4308 -0.5092 0.5650 0.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3235 -68.6843 -89.0674 -6.5495 -0.1173 -7.1794

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