GENERAL INFO

Title: B12Br11_2-Methylbutane_Ctert_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480050
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: -28813.0355787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 7.2291 -1.4033 7.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.4663 -326.6283 -340.7967 -8.5631 2.2154 -3.3714

JOB |

Energies

Energy Value Units
SCF Done: -28813.0355787 Eh
Zero-point correction 0.224328 Eh
Thermal correction to Energy 0.258032 Eh
Thermal correction to Enthalpy 0.258976 Eh
Thermal correction to Gibbs Free Energy 0.157164 Eh
Sum of electronic and zero-point Energies -28812.811250 Eh
Sum of electronic and thermal Energies -28812.777547 Eh
Sum of electronic and thermal Enthalpies -28812.776603 Eh
Sum of electronic and thermal Free Energies -28812.878415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 7.2291 -1.4033 7.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.4663 -326.6283 -340.7967 -8.5631 2.2154 -3.3714

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