GENERAL INFO

Title: 000137228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71163
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: -223.014134265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 3.0848 -0.0615 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7742 -63.0385 -62.8110 -0.1625 -3.5518 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -223.014168647 Eh
Zero-point correction 0.139031 Eh
Thermal correction to Energy 0.148571 Eh
Thermal correction to Enthalpy 0.149515 Eh
Thermal correction to Gibbs Free Energy 0.101854 Eh
Sum of electronic and zero-point Energies -222.875138 Eh
Sum of electronic and thermal Energies -222.865597 Eh
Sum of electronic and thermal Enthalpies -222.864653 Eh
Sum of electronic and thermal Free Energies -222.912315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.0857 0.0001 3.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4929 -60.0045 -62.0925 0.0032 -1.8775 -0.0003

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