GENERAL INFO

Title: 000298862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Br2
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: -339.507521738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7786 1.4562 -0.7101 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8237 -81.0884 -80.5197 -2.4619 0.6775 -0.3698

JOB |

Energies

Energy Value Units
SCF Done: -339.507541067 Eh
Zero-point correction 0.198105 Eh
Thermal correction to Energy 0.210860 Eh
Thermal correction to Enthalpy 0.211804 Eh
Thermal correction to Gibbs Free Energy 0.158922 Eh
Sum of electronic and zero-point Energies -339.309436 Eh
Sum of electronic and thermal Energies -339.296681 Eh
Sum of electronic and thermal Enthalpies -339.295737 Eh
Sum of electronic and thermal Free Energies -339.348619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8187 -1.2893 0.8578 3.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6383 -80.3288 -80.2925 0.1292 0.0075 -0.6481

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