GENERAL INFO

Title: 000220963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Br2O2
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: -370.858572286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4197 2.7228 -0.2286 3.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6775 -73.4692 -70.1841 -0.3750 -6.0065 -2.9654

JOB |

Energies

Energy Value Units
SCF Done: -370.858620278 Eh
Zero-point correction 0.100312 Eh
Thermal correction to Energy 0.110090 Eh
Thermal correction to Enthalpy 0.111034 Eh
Thermal correction to Gibbs Free Energy 0.061554 Eh
Sum of electronic and zero-point Energies -370.758308 Eh
Sum of electronic and thermal Energies -370.748530 Eh
Sum of electronic and thermal Enthalpies -370.747586 Eh
Sum of electronic and thermal Free Energies -370.797067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7954 0.6107 2.4266 3.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2168 -73.3028 -69.9225 4.9716 0.3169 -4.8016

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