GENERAL INFO

Title: 000254139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Br2O2
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: -407.750573898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3827 1.6228 0.0002 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3842 -68.1236 -79.5769 5.9029 0.0000 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -407.750578477 Eh
Zero-point correction 0.085665 Eh
Thermal correction to Energy 0.095485 Eh
Thermal correction to Enthalpy 0.096430 Eh
Thermal correction to Gibbs Free Energy 0.048559 Eh
Sum of electronic and zero-point Energies -407.664913 Eh
Sum of electronic and thermal Energies -407.655093 Eh
Sum of electronic and thermal Enthalpies -407.654149 Eh
Sum of electronic and thermal Free Energies -407.702020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3624 1.6399 0.0002 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2735 -66.0369 -79.5769 5.0973 -0.0001 0.0010

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