GENERAL INFO

Title: 000150765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 2 O 4
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: -560.435740136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0027 -3.0074 3.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4205 -95.6001 -93.7971 -8.8708 0.0019 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -560.435739953 Eh
Zero-point correction 0.137938 Eh
Thermal correction to Energy 0.151907 Eh
Thermal correction to Enthalpy 0.152851 Eh
Thermal correction to Gibbs Free Energy 0.090210 Eh
Sum of electronic and zero-point Energies -560.297802 Eh
Sum of electronic and thermal Energies -560.283833 Eh
Sum of electronic and thermal Enthalpies -560.282889 Eh
Sum of electronic and thermal Free Energies -560.345530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 3.0074 0.0029 3.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7360 -89.1082 -96.2845 0.0005 -7.5873 0.0097

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