GENERAL INFO

Title: B12Br11_Cyclohexene_Alkyl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480047
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H10B12Br11
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: -28849.9594796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4803 0.0108 -0.9163 8.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1254 -345.4334 -347.7756 -0.7676 2.9748 0.3975

JOB |

Energies

Energy Value Units
SCF Done: -28849.9594796 Eh
Zero-point correction 0.213659 Eh
Thermal correction to Energy 0.247162 Eh
Thermal correction to Enthalpy 0.248107 Eh
Thermal correction to Gibbs Free Energy 0.143775 Eh
Sum of electronic and zero-point Energies -28849.745821 Eh
Sum of electronic and thermal Energies -28849.712317 Eh
Sum of electronic and thermal Enthalpies -28849.711373 Eh
Sum of electronic and thermal Free Energies -28849.815704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4803 0.0108 -0.9163 8.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1254 -345.4334 -347.7756 -0.7676 2.9748 0.3975

Report data Creative Commons License
This HTML file Creative Commons License