GENERAL INFO

Title: 000184319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 1 Cl 6
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: -3231.65790773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3198 0.0050 -2.8200 3.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0876 -162.9455 -153.6788 0.0147 -7.7206 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -3231.65795713 Eh
Zero-point correction 0.109925 Eh
Thermal correction to Energy 0.128526 Eh
Thermal correction to Enthalpy 0.129470 Eh
Thermal correction to Gibbs Free Energy 0.058972 Eh
Sum of electronic and zero-point Energies -3231.548032 Eh
Sum of electronic and thermal Energies -3231.529431 Eh
Sum of electronic and thermal Enthalpies -3231.528487 Eh
Sum of electronic and thermal Free Energies -3231.598985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 0.0014 2.9664 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4230 -162.9451 -149.7149 -0.0038 -7.1450 0.0064

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