GENERAL INFO

Title: 000229906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Br2O2
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: -332.847953199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1696 -0.6346 0.7635 1.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2797 -62.7787 -69.2721 10.3411 -1.6130 -4.6057

JOB |

Energies

Energy Value Units
SCF Done: -332.847961455 Eh
Zero-point correction 0.097050 Eh
Thermal correction to Energy 0.106634 Eh
Thermal correction to Enthalpy 0.107578 Eh
Thermal correction to Gibbs Free Energy 0.056540 Eh
Sum of electronic and zero-point Energies -332.750911 Eh
Sum of electronic and thermal Energies -332.741327 Eh
Sum of electronic and thermal Enthalpies -332.740383 Eh
Sum of electronic and thermal Free Energies -332.791422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9496 -0.2625 1.1758 1.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1846 -72.0565 -57.7970 5.2377 6.6101 3.2730

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