GENERAL INFO

Title: 000088433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 4 O 1
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: -358.126231871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7207 -0.0001 0.0007 2.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1917 -93.5819 -100.3422 0.0006 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -358.126231872 Eh
Zero-point correction 0.060723 Eh
Thermal correction to Energy 0.072630 Eh
Thermal correction to Enthalpy 0.073574 Eh
Thermal correction to Gibbs Free Energy 0.018058 Eh
Sum of electronic and zero-point Energies -358.065509 Eh
Sum of electronic and thermal Energies -358.053602 Eh
Sum of electronic and thermal Enthalpies -358.052658 Eh
Sum of electronic and thermal Free Energies -358.108174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7207 0.0000 -0.0007 2.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0088 -93.5819 -100.3422 0.0000 0.0003 -0.0003

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