GENERAL INFO

Title: 000093559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 2 O 3
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: -405.567459878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8902 -0.5588 -1.4998 4.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1659 -64.6858 -69.1532 9.3464 -2.9948 -0.7892

JOB |

Energies

Energy Value Units
SCF Done: -405.567465017 Eh
Zero-point correction 0.055717 Eh
Thermal correction to Energy 0.064670 Eh
Thermal correction to Enthalpy 0.065614 Eh
Thermal correction to Gibbs Free Energy 0.019116 Eh
Sum of electronic and zero-point Energies -405.511748 Eh
Sum of electronic and thermal Energies -405.502795 Eh
Sum of electronic and thermal Enthalpies -405.501851 Eh
Sum of electronic and thermal Free Energies -405.548349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9522 -0.8222 -1.1827 4.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6121 -67.6852 -69.6361 13.5851 -2.8246 -0.7574

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