GENERAL INFO

Title: 000154483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97649
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: -539.283154065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 0.6473 -1.9027 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7238 -160.7993 -154.1768 0.3695 3.2344 -0.2430

JOB |

Energies

Energy Value Units
SCF Done: -539.283153248 Eh
Zero-point correction 0.116341 Eh
Thermal correction to Energy 0.135050 Eh
Thermal correction to Enthalpy 0.135994 Eh
Thermal correction to Gibbs Free Energy 0.062110 Eh
Sum of electronic and zero-point Energies -539.166812 Eh
Sum of electronic and thermal Energies -539.148103 Eh
Sum of electronic and thermal Enthalpies -539.147159 Eh
Sum of electronic and thermal Free Energies -539.221044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 0.6344 -1.8873 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8550 -160.5739 -152.5632 0.6525 2.5292 -0.5947

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