GENERAL INFO

Title: 000154484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97648
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: -539.282942012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9096 1.2791 0.0018 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4277 -158.7809 -157.9507 -6.2466 -0.0117 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -539.283001256 Eh
Zero-point correction 0.116312 Eh
Thermal correction to Energy 0.135023 Eh
Thermal correction to Enthalpy 0.135968 Eh
Thermal correction to Gibbs Free Energy 0.061826 Eh
Sum of electronic and zero-point Energies -539.166690 Eh
Sum of electronic and thermal Energies -539.147978 Eh
Sum of electronic and thermal Enthalpies -539.147034 Eh
Sum of electronic and thermal Free Energies -539.221175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7384 1.6134 -0.0049 3.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4023 -156.2925 -157.9511 8.2618 -0.0286 -0.0028

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