GENERAL INFO

Title: 000032381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -332.858512889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3289 -1.3263 -1.5575 2.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6166 -67.3939 -68.4969 7.5195 3.1166 0.8339

JOB |

Energies

Energy Value Units
SCF Done: -332.858489978 Eh
Zero-point correction 0.095812 Eh
Thermal correction to Energy 0.105837 Eh
Thermal correction to Enthalpy 0.106782 Eh
Thermal correction to Gibbs Free Energy 0.056686 Eh
Sum of electronic and zero-point Energies -332.762678 Eh
Sum of electronic and thermal Energies -332.752653 Eh
Sum of electronic and thermal Enthalpies -332.751708 Eh
Sum of electronic and thermal Free Energies -332.801804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2950 0.9119 -1.8367 2.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1966 -57.4609 -68.7101 1.9100 -3.3773 -5.1121

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