GENERAL INFO

Title: 000264914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Br3N2O2
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: -607.134305796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2141 0.1753 3.1893 5.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4655 -106.4868 -116.3255 0.0556 3.4818 -0.6254

JOB |

Energies

Energy Value Units
SCF Done: -607.134316092 Eh
Zero-point correction 0.115510 Eh
Thermal correction to Energy 0.131523 Eh
Thermal correction to Enthalpy 0.132467 Eh
Thermal correction to Gibbs Free Energy 0.068105 Eh
Sum of electronic and zero-point Energies -607.018806 Eh
Sum of electronic and thermal Energies -607.002793 Eh
Sum of electronic and thermal Enthalpies -607.001849 Eh
Sum of electronic and thermal Free Energies -607.066211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2264 -0.0176 -3.1777 5.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4815 -106.4474 -116.4734 0.0538 -5.4063 -0.1143

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