GENERAL INFO

Title: 000029571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22316
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: -223.007047014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6744 -1.2461 0.4917 3.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0438 -67.1731 -61.8797 0.2177 1.0926 -0.6740

JOB |

Energies

Energy Value Units
SCF Done: -223.007087387 Eh
Zero-point correction 0.139030 Eh
Thermal correction to Energy 0.148645 Eh
Thermal correction to Enthalpy 0.149589 Eh
Thermal correction to Gibbs Free Energy 0.100943 Eh
Sum of electronic and zero-point Energies -222.868057 Eh
Sum of electronic and thermal Energies -222.858443 Eh
Sum of electronic and thermal Enthalpies -222.857498 Eh
Sum of electronic and thermal Free Energies -222.906145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3560 -1.9613 0.4296 3.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4072 -65.7959 -61.6852 3.0689 0.1909 -0.3486

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