GENERAL INFO

Title: 000226817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5Br2NO2
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: -348.781066345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6251 -0.5941 -0.0011 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4960 -67.6300 -62.8044 2.0581 0.0004 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -348.781059093 Eh
Zero-point correction 0.083029 Eh
Thermal correction to Energy 0.092658 Eh
Thermal correction to Enthalpy 0.093602 Eh
Thermal correction to Gibbs Free Energy 0.045789 Eh
Sum of electronic and zero-point Energies -348.698030 Eh
Sum of electronic and thermal Energies -348.688401 Eh
Sum of electronic and thermal Enthalpies -348.687457 Eh
Sum of electronic and thermal Free Energies -348.735270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -3.3005 1.6133 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8046 -72.0296 -64.8490 -0.0019 0.0053 -2.6301

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