GENERAL INFO

Title: 000220156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Br2NO2
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: -696.095672718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9577 -1.9329 0.8089 2.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8664 -136.0685 -114.0235 10.9495 -1.0281 3.7621

JOB |

Energies

Energy Value Units
SCF Done: -696.095653797 Eh
Zero-point correction 0.228333 Eh
Thermal correction to Energy 0.244613 Eh
Thermal correction to Enthalpy 0.245557 Eh
Thermal correction to Gibbs Free Energy 0.180648 Eh
Sum of electronic and zero-point Energies -695.867321 Eh
Sum of electronic and thermal Energies -695.851041 Eh
Sum of electronic and thermal Enthalpies -695.850096 Eh
Sum of electronic and thermal Free Energies -695.915006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5916 -2.3494 -0.4115 2.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2167 -133.7178 -113.5114 -15.1279 1.2113 1.1322

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