GENERAL INFO

Title: 000139124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Br 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: -223.007194936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3703 1.6496 -0.5927 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4893 -66.3973 -62.1989 -0.6522 -0.6586 1.2032

JOB |

Energies

Energy Value Units
SCF Done: -223.007151939 Eh
Zero-point correction 0.138727 Eh
Thermal correction to Energy 0.148256 Eh
Thermal correction to Enthalpy 0.149200 Eh
Thermal correction to Gibbs Free Energy 0.101755 Eh
Sum of electronic and zero-point Energies -222.868425 Eh
Sum of electronic and thermal Energies -222.858896 Eh
Sum of electronic and thermal Enthalpies -222.857952 Eh
Sum of electronic and thermal Free Energies -222.905397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4582 -2.8909 0.1872 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1815 -63.1700 -61.8498 3.5669 0.1521 0.3397

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