GENERAL INFO

Title: 000032449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Br 1 Cl 6 N 3
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: -3358.24390003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6142 0.0011 -0.0027 2.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0144 -172.9817 -171.1800 0.0000 0.0094 -0.8917

JOB |

Energies

Energy Value Units
SCF Done: -3358.24389577 Eh
Zero-point correction 0.128738 Eh
Thermal correction to Energy 0.149580 Eh
Thermal correction to Enthalpy 0.150524 Eh
Thermal correction to Gibbs Free Energy 0.072961 Eh
Sum of electronic and zero-point Energies -3358.115157 Eh
Sum of electronic and thermal Energies -3358.094315 Eh
Sum of electronic and thermal Enthalpies -3358.093371 Eh
Sum of electronic and thermal Free Energies -3358.170934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6139 0.0010 -0.0027 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6256 -173.0914 -171.0664 0.0007 0.0088 -0.7612

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