GENERAL INFO

Title: 000012368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -262.261017916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0005 -0.0071 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2694 -68.0846 -68.7471 -6.1486 0.0574 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -262.260995616 Eh
Zero-point correction 0.167822 Eh
Thermal correction to Energy 0.178768 Eh
Thermal correction to Enthalpy 0.179713 Eh
Thermal correction to Gibbs Free Energy 0.126919 Eh
Sum of electronic and zero-point Energies -262.093174 Eh
Sum of electronic and thermal Energies -262.082227 Eh
Sum of electronic and thermal Enthalpies -262.081283 Eh
Sum of electronic and thermal Free Energies -262.134077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0004 0.0071 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7738 -67.5788 -68.7476 4.4452 -0.0030 -0.0053

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