GENERAL INFO

Title: 000230219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2O5
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: -714.072403594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -1.9529 -0.0020 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5152 -97.2878 -107.6529 0.0154 -7.2544 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -714.072352194 Eh
Zero-point correction 0.197707 Eh
Thermal correction to Energy 0.214746 Eh
Thermal correction to Enthalpy 0.215691 Eh
Thermal correction to Gibbs Free Energy 0.143475 Eh
Sum of electronic and zero-point Energies -713.874645 Eh
Sum of electronic and thermal Energies -713.857606 Eh
Sum of electronic and thermal Enthalpies -713.856662 Eh
Sum of electronic and thermal Free Energies -713.928878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0036 -1.9530 1.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7417 -111.4295 -98.8151 12.7465 -0.0845 0.0739

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