GENERAL INFO

Title: 000260441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159497
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: -339.558481351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2237 -0.6093 1.5408 4.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6850 -83.5228 -79.6437 -0.3099 -2.5102 1.0091

JOB |

Energies

Energy Value Units
SCF Done: -339.558424582 Eh
Zero-point correction 0.204129 Eh
Thermal correction to Energy 0.215151 Eh
Thermal correction to Enthalpy 0.216095 Eh
Thermal correction to Gibbs Free Energy 0.165522 Eh
Sum of electronic and zero-point Energies -339.354296 Eh
Sum of electronic and thermal Energies -339.343274 Eh
Sum of electronic and thermal Enthalpies -339.342329 Eh
Sum of electronic and thermal Free Energies -339.392903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1812 -1.3900 1.0821 4.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8027 -83.0665 -78.8970 -1.5454 0.0386 0.4360

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