GENERAL INFO

Title: 000184786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 1 Cl 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: -1622.80882696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 2.3986 0.0005 2.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1358 -81.2073 -88.9653 0.2416 0.0000 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1622.80887722 Eh
Zero-point correction 0.059771 Eh
Thermal correction to Energy 0.069439 Eh
Thermal correction to Enthalpy 0.070383 Eh
Thermal correction to Gibbs Free Energy 0.022385 Eh
Sum of electronic and zero-point Energies -1622.749106 Eh
Sum of electronic and thermal Energies -1622.739438 Eh
Sum of electronic and thermal Enthalpies -1622.738494 Eh
Sum of electronic and thermal Free Energies -1622.786492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4741 -2.3622 -0.0002 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4501 -80.2989 -88.9650 0.0412 0.0001 0.0003

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