GENERAL INFO

Title: B12Br11_Toluene_Aryl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480071
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C7H8B12Br11
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: -28886.8834089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1788 -0.4198 -3.6496 10.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.5241 -351.7222 -345.3533 -0.7822 -6.3806 1.8459

JOB |

Energies

Energy Value Units
SCF Done: -28886.8834089 Eh
Zero-point correction 0.190192 Eh
Thermal correction to Energy 0.223806 Eh
Thermal correction to Enthalpy 0.224750 Eh
Thermal correction to Gibbs Free Energy 0.119791 Eh
Sum of electronic and zero-point Energies -28886.693217 Eh
Sum of electronic and thermal Energies -28886.659603 Eh
Sum of electronic and thermal Enthalpies -28886.658659 Eh
Sum of electronic and thermal Free Energies -28886.763618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1788 -0.4198 -3.6496 10.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.5241 -351.7222 -345.3533 -0.7822 -6.3806 1.8459

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