GENERAL INFO

Title: 000252443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5Br3N2O2
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: -416.953167935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4964 -3.1919 -4.0112 5.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8461 -89.1206 -82.8877 -10.0884 -7.4301 1.0955

JOB |

Energies

Energy Value Units
SCF Done: -416.953214007 Eh
Zero-point correction 0.090965 Eh
Thermal correction to Energy 0.103598 Eh
Thermal correction to Enthalpy 0.104543 Eh
Thermal correction to Gibbs Free Energy 0.048987 Eh
Sum of electronic and zero-point Energies -416.862249 Eh
Sum of electronic and thermal Energies -416.849616 Eh
Sum of electronic and thermal Enthalpies -416.848671 Eh
Sum of electronic and thermal Free Energies -416.904227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9248 3.9844 -2.9892 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4475 -82.2031 -94.1569 11.6725 -11.0523 1.3918

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