GENERAL INFO

Title: B12Br11_2-Methylbutane_Ctert_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480068
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: -28813.0645062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2514 2.6081 -0.2673 9.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7288 -341.1948 -344.6609 10.3775 -1.1539 -0.3054

JOB |

Energies

Energy Value Units
SCF Done: -28813.0645062 Eh
Zero-point correction 0.225010 Eh
Thermal correction to Energy 0.259656 Eh
Thermal correction to Enthalpy 0.260600 Eh
Thermal correction to Gibbs Free Energy 0.155605 Eh
Sum of electronic and zero-point Energies -28812.839497 Eh
Sum of electronic and thermal Energies -28812.804851 Eh
Sum of electronic and thermal Enthalpies -28812.803906 Eh
Sum of electronic and thermal Free Energies -28812.908901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2514 2.6081 -0.2673 9.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7288 -341.1948 -344.6609 10.3775 -1.1539 -0.3054

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