GENERAL INFO

Title: 000043939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -340.756563343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8385 -0.5923 0.8747 3.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4869 -84.5729 -81.4317 1.7288 -2.6724 -0.3757

JOB |

Energies

Energy Value Units
SCF Done: -340.756568296 Eh
Zero-point correction 0.222427 Eh
Thermal correction to Energy 0.236319 Eh
Thermal correction to Enthalpy 0.237264 Eh
Thermal correction to Gibbs Free Energy 0.177193 Eh
Sum of electronic and zero-point Energies -340.534141 Eh
Sum of electronic and thermal Energies -340.520249 Eh
Sum of electronic and thermal Enthalpies -340.519305 Eh
Sum of electronic and thermal Free Energies -340.579375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8485 -0.6849 0.7680 3.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8084 -84.3069 -81.3943 0.5047 -0.7606 -0.8403

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