GENERAL INFO

Title: 000176117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 2 O 5
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: -711.703744691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1144 -0.4617 -2.5209 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5909 -98.2019 -112.3711 -0.8126 2.0345 -2.4753

JOB |

Energies

Energy Value Units
SCF Done: -711.703714709 Eh
Zero-point correction 0.156454 Eh
Thermal correction to Energy 0.170803 Eh
Thermal correction to Enthalpy 0.171747 Eh
Thermal correction to Gibbs Free Energy 0.112312 Eh
Sum of electronic and zero-point Energies -711.547261 Eh
Sum of electronic and thermal Energies -711.532912 Eh
Sum of electronic and thermal Enthalpies -711.531968 Eh
Sum of electronic and thermal Free Energies -711.591403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4746 -0.4577 1.9962 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1805 -97.9452 -110.6503 0.0268 -0.3282 1.6352

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