GENERAL INFO

Title: 000066665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -335.984415948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0679 0.0009 -0.0001 3.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7545 -82.7544 -77.5619 -0.0010 -0.0030 -9.1030

JOB |

Energies

Energy Value Units
SCF Done: -335.984376047 Eh
Zero-point correction 0.135539 Eh
Thermal correction to Energy 0.145449 Eh
Thermal correction to Enthalpy 0.146393 Eh
Thermal correction to Gibbs Free Energy 0.096641 Eh
Sum of electronic and zero-point Energies -335.848837 Eh
Sum of electronic and thermal Energies -335.838927 Eh
Sum of electronic and thermal Enthalpies -335.837983 Eh
Sum of electronic and thermal Free Energies -335.887735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.0678 0.0000 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5607 -71.5790 -73.7564 -0.0006 -6.9729 -0.0004

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