GENERAL INFO

Title: 000237132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Br2O2
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: -645.648150130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0246 2.0888 2.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0357 -132.8343 -112.5947 -5.1840 -0.0194 0.2083

JOB |

Energies

Energy Value Units
SCF Done: -645.647984156 Eh
Zero-point correction 0.295056 Eh
Thermal correction to Energy 0.314144 Eh
Thermal correction to Enthalpy 0.315088 Eh
Thermal correction to Gibbs Free Energy 0.239563 Eh
Sum of electronic and zero-point Energies -645.352928 Eh
Sum of electronic and thermal Energies -645.333841 Eh
Sum of electronic and thermal Enthalpies -645.332896 Eh
Sum of electronic and thermal Free Energies -645.408421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0017 2.0890 2.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2527 -134.6235 -112.5935 -4.8995 -0.0554 -0.0208

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