GENERAL INFO

Title: 000153886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98008
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: -539.281514408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9789 -1.2218 1.7471 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3281 -158.9877 -154.3329 -6.2249 -3.2309 0.1567

JOB |

Energies

Energy Value Units
SCF Done: -539.281585263 Eh
Zero-point correction 0.116358 Eh
Thermal correction to Energy 0.135018 Eh
Thermal correction to Enthalpy 0.135962 Eh
Thermal correction to Gibbs Free Energy 0.062931 Eh
Sum of electronic and zero-point Energies -539.165228 Eh
Sum of electronic and thermal Energies -539.146567 Eh
Sum of electronic and thermal Enthalpies -539.145623 Eh
Sum of electronic and thermal Free Energies -539.218654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8902 1.4000 -1.7115 2.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0278 -156.5827 -153.0072 7.8561 1.8059 0.0852

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