GENERAL INFO

Title: 000230400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4Br2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -293.605613640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9146 1.6121 0.4255 2.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0478 -60.5830 -62.3309 0.0715 2.6676 -2.3455

JOB |

Energies

Energy Value Units
SCF Done: -293.605575072 Eh
Zero-point correction 0.068829 Eh
Thermal correction to Energy 0.077029 Eh
Thermal correction to Enthalpy 0.077973 Eh
Thermal correction to Gibbs Free Energy 0.032357 Eh
Sum of electronic and zero-point Energies -293.536746 Eh
Sum of electronic and thermal Energies -293.528546 Eh
Sum of electronic and thermal Enthalpies -293.527602 Eh
Sum of electronic and thermal Free Energies -293.573218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6103 -1.7296 -0.9275 2.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5863 -58.1557 -63.7336 -2.0348 -3.5411 -0.4556

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