GENERAL INFO

Title: 000094635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -447.239573107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4735 -0.2333 0.5052 0.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7751 -78.1520 -80.5537 -9.1191 -5.0526 -0.4336

JOB |

Energies

Energy Value Units
SCF Done: -447.239543293 Eh
Zero-point correction 0.129068 Eh
Thermal correction to Energy 0.141218 Eh
Thermal correction to Enthalpy 0.142162 Eh
Thermal correction to Gibbs Free Energy 0.086513 Eh
Sum of electronic and zero-point Energies -447.110476 Eh
Sum of electronic and thermal Energies -447.098326 Eh
Sum of electronic and thermal Enthalpies -447.097381 Eh
Sum of electronic and thermal Free Energies -447.153030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 0.0194 -0.5004 0.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7379 -72.7156 -81.0050 5.5592 -3.7366 0.1392

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