GENERAL INFO

Title: 000068536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Br 1 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: -280.814871292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0569 0.8000 -0.1695 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7657 -46.6605 -43.5703 7.2923 0.0005 0.3811

JOB |

Energies

Energy Value Units
SCF Done: -280.814867064 Eh
Zero-point correction 0.077187 Eh
Thermal correction to Energy 0.083875 Eh
Thermal correction to Enthalpy 0.084819 Eh
Thermal correction to Gibbs Free Energy 0.043295 Eh
Sum of electronic and zero-point Energies -280.737680 Eh
Sum of electronic and thermal Energies -280.730992 Eh
Sum of electronic and thermal Enthalpies -280.730048 Eh
Sum of electronic and thermal Free Energies -280.771572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0220 -0.8472 0.1535 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1653 -46.1533 -43.5641 -8.1401 0.2519 0.4868

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