GENERAL INFO

Title: 000261529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrCl3O
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: -1776.45818219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2692 0.1497 1.5246 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5558 -102.3786 -105.0577 3.0859 -4.4867 5.0377

JOB |

Energies

Energy Value Units
SCF Done: -1776.45815835 Eh
Zero-point correction 0.119189 Eh
Thermal correction to Energy 0.132529 Eh
Thermal correction to Enthalpy 0.133473 Eh
Thermal correction to Gibbs Free Energy 0.076699 Eh
Sum of electronic and zero-point Energies -1776.338969 Eh
Sum of electronic and thermal Energies -1776.325630 Eh
Sum of electronic and thermal Enthalpies -1776.324685 Eh
Sum of electronic and thermal Free Energies -1776.381459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3090 0.2605 -1.4750 1.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5305 -101.6285 -105.4030 -2.6124 -5.6232 -4.6839

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