GENERAL INFO

Title: 000119124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 6
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: -539.283692466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1534 -0.2864 -1.8618 1.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3472 -158.2526 -154.0513 -2.4590 3.8147 -0.2023

JOB |

Energies

Energy Value Units
SCF Done: -539.283714482 Eh
Zero-point correction 0.116339 Eh
Thermal correction to Energy 0.135038 Eh
Thermal correction to Enthalpy 0.135983 Eh
Thermal correction to Gibbs Free Energy 0.062034 Eh
Sum of electronic and zero-point Energies -539.167376 Eh
Sum of electronic and thermal Energies -539.148676 Eh
Sum of electronic and thermal Enthalpies -539.147732 Eh
Sum of electronic and thermal Free Energies -539.221681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2409 -0.0853 -1.8728 1.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8250 -157.7608 -152.7313 -2.8894 -2.5770 1.3222

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