GENERAL INFO

Title: 000011414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 2
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: -257.460752740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8368 -0.0003 -0.0001 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6020 -60.1192 -68.8428 -0.0002 0.0003 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -257.460752739 Eh
Zero-point correction 0.078584 Eh
Thermal correction to Energy 0.085899 Eh
Thermal correction to Enthalpy 0.086843 Eh
Thermal correction to Gibbs Free Energy 0.044344 Eh
Sum of electronic and zero-point Energies -257.382169 Eh
Sum of electronic and thermal Energies -257.374854 Eh
Sum of electronic and thermal Enthalpies -257.373910 Eh
Sum of electronic and thermal Free Energies -257.416409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8368 0.0000 0.0001 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4914 -60.1192 -68.8428 0.0002 -0.0005 -0.0021

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