GENERAL INFO

Title: 000119294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 8
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: -564.819596229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 -0.8073 0.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3754 -186.3993 -185.8381 -0.3470 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -564.819591458 Eh
Zero-point correction 0.095548 Eh
Thermal correction to Energy 0.117495 Eh
Thermal correction to Enthalpy 0.118439 Eh
Thermal correction to Gibbs Free Energy 0.035598 Eh
Sum of electronic and zero-point Energies -564.724044 Eh
Sum of electronic and thermal Energies -564.702096 Eh
Sum of electronic and thermal Enthalpies -564.701152 Eh
Sum of electronic and thermal Free Energies -564.783994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8074 -0.0001 0.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3703 -185.5664 -186.4043 -0.0002 -0.3610 -0.0001

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