GENERAL INFO

Title: 000075464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Br 2 O 1
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: -296.911842738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3875 -0.0270 0.0143 0.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1885 -71.9747 -61.4266 0.5369 -0.5863 -0.4908

JOB |

Energies

Energy Value Units
SCF Done: -296.911880827 Eh
Zero-point correction 0.121658 Eh
Thermal correction to Energy 0.130756 Eh
Thermal correction to Enthalpy 0.131700 Eh
Thermal correction to Gibbs Free Energy 0.084070 Eh
Sum of electronic and zero-point Energies -296.790223 Eh
Sum of electronic and thermal Energies -296.781125 Eh
Sum of electronic and thermal Enthalpies -296.780181 Eh
Sum of electronic and thermal Free Energies -296.827810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.3884 0.0028 0.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9051 -79.5862 -61.4435 0.0029 0.7948 0.0063

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