GENERAL INFO

Title: 000022747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 2 O 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: -331.622208810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0092 -0.0002 0.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1941 -62.5359 -70.4817 0.0982 7.2619 -0.0964

JOB |

Energies

Energy Value Units
SCF Done: -331.622201931 Eh
Zero-point correction 0.072157 Eh
Thermal correction to Energy 0.081640 Eh
Thermal correction to Enthalpy 0.082585 Eh
Thermal correction to Gibbs Free Energy 0.032694 Eh
Sum of electronic and zero-point Energies -331.550045 Eh
Sum of electronic and thermal Energies -331.540561 Eh
Sum of electronic and thermal Enthalpies -331.539617 Eh
Sum of electronic and thermal Free Energies -331.589508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0005 0.0092 0.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1757 -69.5015 -62.5253 7.0085 0.0063 0.0150

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