GENERAL INFO

Title: 000278594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Br2NO2
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: -541.599385492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0137 0.3261 1.1403 1.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5107 -112.5228 -91.1944 -1.1641 0.3744 -0.4895

JOB |

Energies

Energy Value Units
SCF Done: -541.599392872 Eh
Zero-point correction 0.162711 Eh
Thermal correction to Energy 0.174767 Eh
Thermal correction to Enthalpy 0.175712 Eh
Thermal correction to Gibbs Free Energy 0.121982 Eh
Sum of electronic and zero-point Energies -541.436682 Eh
Sum of electronic and thermal Energies -541.424626 Eh
Sum of electronic and thermal Enthalpies -541.423681 Eh
Sum of electronic and thermal Free Energies -541.477410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2737 -0.1243 0.8917 1.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7672 -105.8981 -94.8809 4.2498 3.3026 -7.8407

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