GENERAL INFO

Title: 000181949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 5
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: -526.514238084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 1.0513 0.0613 1.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5287 -145.0187 -144.5893 5.5793 8.1749 1.6767

JOB |

Energies

Energy Value Units
SCF Done: -526.514253966 Eh
Zero-point correction 0.126660 Eh
Thermal correction to Energy 0.143766 Eh
Thermal correction to Enthalpy 0.144710 Eh
Thermal correction to Gibbs Free Energy 0.075781 Eh
Sum of electronic and zero-point Energies -526.387594 Eh
Sum of electronic and thermal Energies -526.370488 Eh
Sum of electronic and thermal Enthalpies -526.369544 Eh
Sum of electronic and thermal Free Energies -526.438473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 1.0279 -0.4250 1.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3158 -144.5924 -138.8580 -3.8447 10.7068 -3.6387

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