GENERAL INFO

Title: 000155279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96173
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: -564.822241028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9574 0.4046 -0.7729 1.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4418 -186.2352 -185.3568 0.2334 2.9777 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -564.822252549 Eh
Zero-point correction 0.095573 Eh
Thermal correction to Energy 0.117527 Eh
Thermal correction to Enthalpy 0.118471 Eh
Thermal correction to Gibbs Free Energy 0.036188 Eh
Sum of electronic and zero-point Energies -564.726680 Eh
Sum of electronic and thermal Energies -564.704725 Eh
Sum of electronic and thermal Enthalpies -564.703781 Eh
Sum of electronic and thermal Free Energies -564.786065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9285 0.3559 0.8311 1.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4407 -186.1690 -184.8234 -0.2597 3.2247 0.0077

Report data Creative Commons License
This HTML file Creative Commons License