GENERAL INFO

Title: B12Br11_Cyclohexene_Alkyl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480044
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H10B12Br11
Calculation type: Geometry optimization TS
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: -28849.9168326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0565 -0.0516 -3.6781 7.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.0324 -348.4883 -337.1232 -0.8704 -6.4268 -0.7439

JOB |

Energies

Energy Value Units
SCF Done: -28849.9168326 Eh
Zero-point correction 0.207899 Eh
Thermal correction to Energy 0.240767 Eh
Thermal correction to Enthalpy 0.241711 Eh
Thermal correction to Gibbs Free Energy 0.139653 Eh
Sum of electronic and zero-point Energies -28849.708933 Eh
Sum of electronic and thermal Energies -28849.676065 Eh
Sum of electronic and thermal Enthalpies -28849.675121 Eh
Sum of electronic and thermal Free Energies -28849.777180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0565 -0.0516 -3.6781 7.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.0324 -348.4883 -337.1232 -0.8704 -6.4268 -0.7439

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