GENERAL INFO

Title: 000229809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Br3ClN2O2
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: -1105.87101730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5935 -0.4774 -5.2393 5.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5043 -129.9560 -139.0732 1.0414 12.0311 2.8652

JOB |

Energies

Energy Value Units
SCF Done: -1105.87107688 Eh
Zero-point correction 0.138267 Eh
Thermal correction to Energy 0.156616 Eh
Thermal correction to Enthalpy 0.157560 Eh
Thermal correction to Gibbs Free Energy 0.086754 Eh
Sum of electronic and zero-point Energies -1105.732809 Eh
Sum of electronic and thermal Energies -1105.714461 Eh
Sum of electronic and thermal Enthalpies -1105.713517 Eh
Sum of electronic and thermal Free Energies -1105.784323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 -0.2699 -5.2857 5.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1620 -129.9170 -137.9849 0.9058 13.0275 6.0437

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