GENERAL INFO

Title: 000113317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87658
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: -335.976430382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0553 1.0325 0.0653 3.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5278 -70.3493 -83.4491 3.9254 -0.0918 -0.0385

JOB |

Energies

Energy Value Units
SCF Done: -335.976400884 Eh
Zero-point correction 0.133752 Eh
Thermal correction to Energy 0.144358 Eh
Thermal correction to Enthalpy 0.145302 Eh
Thermal correction to Gibbs Free Energy 0.093571 Eh
Sum of electronic and zero-point Energies -335.842649 Eh
Sum of electronic and thermal Energies -335.832043 Eh
Sum of electronic and thermal Enthalpies -335.831099 Eh
Sum of electronic and thermal Free Energies -335.882829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1315 0.0494 0.7724 3.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3452 -83.4433 -69.4945 0.2025 -1.6950 -0.2828

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