GENERAL INFO

Title: 000034345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 2
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: -335.974503086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9517 -1.7627 -0.0512 3.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0981 -73.4230 -81.0356 2.3799 -0.1490 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -335.974503969 Eh
Zero-point correction 0.132738 Eh
Thermal correction to Energy 0.143698 Eh
Thermal correction to Enthalpy 0.144642 Eh
Thermal correction to Gibbs Free Energy 0.093462 Eh
Sum of electronic and zero-point Energies -335.841766 Eh
Sum of electronic and thermal Energies -335.830806 Eh
Sum of electronic and thermal Enthalpies -335.829862 Eh
Sum of electronic and thermal Free Energies -335.881042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2925 0.9895 0.0596 3.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2384 -71.8459 -81.0346 -0.0756 0.2275 -0.0472

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