GENERAL INFO

Title: 000076857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 2 O 3
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: -520.976359089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0905 0.2315 0.0000 0.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7935 -87.2057 -89.0469 13.3968 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -520.976358256 Eh
Zero-point correction 0.095788 Eh
Thermal correction to Energy 0.107248 Eh
Thermal correction to Enthalpy 0.108192 Eh
Thermal correction to Gibbs Free Energy 0.055901 Eh
Sum of electronic and zero-point Energies -520.880570 Eh
Sum of electronic and thermal Energies -520.869110 Eh
Sum of electronic and thermal Enthalpies -520.868166 Eh
Sum of electronic and thermal Free Energies -520.920457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2398 -0.0652 0.0000 0.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3125 -83.8221 -89.0464 13.5825 0.0002 -0.0001

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