GENERAL INFO

Title: 000261789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4BrCl2N
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: -1218.73645149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3152 2.1768 -0.0021 3.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4982 -72.6515 -84.7763 -7.5958 0.0050 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1218.73648338 Eh
Zero-point correction 0.086084 Eh
Thermal correction to Energy 0.095999 Eh
Thermal correction to Enthalpy 0.096943 Eh
Thermal correction to Gibbs Free Energy 0.049175 Eh
Sum of electronic and zero-point Energies -1218.650400 Eh
Sum of electronic and thermal Energies -1218.640485 Eh
Sum of electronic and thermal Enthalpies -1218.639541 Eh
Sum of electronic and thermal Free Energies -1218.687309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5025 1.8610 0.0037 3.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4186 -72.8826 -84.7762 10.4762 0.0137 0.0186

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