GENERAL INFO

Title: 000153895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 8
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: -564.825584787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3712 -0.0035 -0.5680 0.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8390 -188.5138 -185.2580 0.0282 3.1788 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -564.825575869 Eh
Zero-point correction 0.095613 Eh
Thermal correction to Energy 0.117580 Eh
Thermal correction to Enthalpy 0.118524 Eh
Thermal correction to Gibbs Free Energy 0.036677 Eh
Sum of electronic and zero-point Energies -564.729963 Eh
Sum of electronic and thermal Energies -564.707996 Eh
Sum of electronic and thermal Enthalpies -564.707052 Eh
Sum of electronic and thermal Free Energies -564.788899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4052 0.0003 0.5450 0.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1715 -188.5145 -184.7196 -0.0003 -3.4472 0.0013

Report data Creative Commons License
This HTML file Creative Commons License