GENERAL INFO

Title: 000183694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 2 Cl 2 N 2
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: -1365.23593210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6301 -2.5086 3.1842 4.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4829 -117.8388 -114.5552 -7.1225 -2.1930 -0.3575

JOB |

Energies

Energy Value Units
SCF Done: -1365.23589666 Eh
Zero-point correction 0.145365 Eh
Thermal correction to Energy 0.160477 Eh
Thermal correction to Enthalpy 0.161421 Eh
Thermal correction to Gibbs Free Energy 0.100647 Eh
Sum of electronic and zero-point Energies -1365.090532 Eh
Sum of electronic and thermal Energies -1365.075420 Eh
Sum of electronic and thermal Enthalpies -1365.074475 Eh
Sum of electronic and thermal Free Energies -1365.135250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3267 -1.4566 3.9772 4.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6071 -118.1685 -112.7591 -8.8216 4.1139 1.9065

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