GENERAL INFO

Title: 000018766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13312
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: -497.767323383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9393 -108.2139 -107.1014 -15.9091 -0.5594 -0.0652

JOB |

Energies

Energy Value Units
SCF Done: -497.767343385 Eh
Zero-point correction 0.335401 Eh
Thermal correction to Energy 0.354652 Eh
Thermal correction to Enthalpy 0.355596 Eh
Thermal correction to Gibbs Free Energy 0.281563 Eh
Sum of electronic and zero-point Energies -497.431942 Eh
Sum of electronic and thermal Energies -497.412692 Eh
Sum of electronic and thermal Enthalpies -497.411748 Eh
Sum of electronic and thermal Free Energies -497.485781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0004 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8513 -107.3031 -107.0986 13.4749 -0.0025 0.0009

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