GENERAL INFO

Title: 000018464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13504
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: -520.984876734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6094 -2.2079 -0.0744 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9898 -91.9464 -89.0530 7.4999 0.4782 0.2778

JOB |

Energies

Energy Value Units
SCF Done: -520.984842808 Eh
Zero-point correction 0.096036 Eh
Thermal correction to Energy 0.107133 Eh
Thermal correction to Enthalpy 0.108078 Eh
Thermal correction to Gibbs Free Energy 0.056720 Eh
Sum of electronic and zero-point Energies -520.888807 Eh
Sum of electronic and thermal Energies -520.877709 Eh
Sum of electronic and thermal Enthalpies -520.876765 Eh
Sum of electronic and thermal Free Energies -520.928123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7295 2.1163 0.0057 2.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4106 -71.6001 -89.0734 4.1855 -0.0054 0.0258

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