GENERAL INFO

Title: 000119134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89246
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: -539.279693577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3175 0.5865 1.2972 1.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7173 -158.2868 -154.4565 -0.2094 -4.1247 0.2577

JOB |

Energies

Energy Value Units
SCF Done: -539.279723832 Eh
Zero-point correction 0.116295 Eh
Thermal correction to Energy 0.134085 Eh
Thermal correction to Enthalpy 0.135029 Eh
Thermal correction to Gibbs Free Energy 0.064641 Eh
Sum of electronic and zero-point Energies -539.163429 Eh
Sum of electronic and thermal Energies -539.145639 Eh
Sum of electronic and thermal Enthalpies -539.144695 Eh
Sum of electronic and thermal Free Energies -539.215082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3686 0.5509 -1.2991 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2187 -158.1402 -153.5550 0.1964 -3.8918 -0.4579

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