GENERAL INFO

Title: 000185803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -497.763393661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1421 -0.7777 -2.1413 3.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0228 -110.7015 -109.1630 -2.3924 -10.7924 -0.4638

JOB |

Energies

Energy Value Units
SCF Done: -497.763367317 Eh
Zero-point correction 0.334069 Eh
Thermal correction to Energy 0.352565 Eh
Thermal correction to Enthalpy 0.353509 Eh
Thermal correction to Gibbs Free Energy 0.281977 Eh
Sum of electronic and zero-point Energies -497.429298 Eh
Sum of electronic and thermal Energies -497.410802 Eh
Sum of electronic and thermal Enthalpies -497.409858 Eh
Sum of electronic and thermal Free Energies -497.481390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2120 -1.3470 1.7115 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2557 -110.6342 -107.6587 2.4648 -4.4762 -0.5841

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