GENERAL INFO

Title: 000255964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H3Br2NO2
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: -575.979492968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7790 -2.1866 -0.0007 3.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7086 -113.9005 -97.1162 -6.1880 0.0003 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -575.979491724 Eh
Zero-point correction 0.097012 Eh
Thermal correction to Energy 0.108832 Eh
Thermal correction to Enthalpy 0.109777 Eh
Thermal correction to Gibbs Free Energy 0.056250 Eh
Sum of electronic and zero-point Energies -575.882480 Eh
Sum of electronic and thermal Energies -575.870659 Eh
Sum of electronic and thermal Enthalpies -575.869715 Eh
Sum of electronic and thermal Free Energies -575.923241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8052 2.1529 -0.0007 3.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6436 -114.0711 -97.1162 -8.3994 0.0004 0.0043

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