GENERAL INFO

Title: 000007927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5715
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: -257.464667540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.9045 0.0000 1.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4319 -58.4543 -68.8753 -0.0004 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -257.464667540 Eh
Zero-point correction 0.078523 Eh
Thermal correction to Energy 0.085858 Eh
Thermal correction to Enthalpy 0.086803 Eh
Thermal correction to Gibbs Free Energy 0.044074 Eh
Sum of electronic and zero-point Energies -257.386144 Eh
Sum of electronic and thermal Energies -257.378809 Eh
Sum of electronic and thermal Enthalpies -257.377865 Eh
Sum of electronic and thermal Free Energies -257.420594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9045 0.0000 1.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4319 -56.0476 -68.8753 -0.0001 0.0000 -0.0001

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