GENERAL INFO

Title: 000221765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Br2N2O2
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: -746.621500048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8778 -0.1683 0.0003 2.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1746 -118.5791 -124.6189 -13.2376 0.0015 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -746.621403427 Eh
Zero-point correction 0.155054 Eh
Thermal correction to Energy 0.169700 Eh
Thermal correction to Enthalpy 0.170644 Eh
Thermal correction to Gibbs Free Energy 0.110983 Eh
Sum of electronic and zero-point Energies -746.466349 Eh
Sum of electronic and thermal Energies -746.451704 Eh
Sum of electronic and thermal Enthalpies -746.450760 Eh
Sum of electronic and thermal Free Energies -746.510420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8393 -0.5005 -0.0003 2.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4108 -122.6759 -124.6177 17.6057 0.0014 -0.0012

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