GENERAL INFO

Title: B12Br11_2-Methylbutane_Alkyl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480054
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H12B12Br11
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -28813.0663904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9961 -0.2480 2.0744 8.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.0771 -343.8739 -341.4468 0.9915 -7.3674 -0.5470

JOB |

Energies

Energy Value Units
SCF Done: -28813.0663904 Eh
Zero-point correction 0.227714 Eh
Thermal correction to Energy 0.262557 Eh
Thermal correction to Enthalpy 0.263501 Eh
Thermal correction to Gibbs Free Energy 0.155830 Eh
Sum of electronic and zero-point Energies -28812.838676 Eh
Sum of electronic and thermal Energies -28812.803833 Eh
Sum of electronic and thermal Enthalpies -28812.802889 Eh
Sum of electronic and thermal Free Energies -28812.910561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9961 -0.2480 2.0744 8.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.0771 -343.8739 -341.4468 0.9915 -7.3674 -0.5470

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