GENERAL INFO

Title: B12I11_Toluene_Alkyl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480073
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C7H8B12I11
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: -3846.62689901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1636 -0.6824 5.2558 8.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-430.9995 -445.6523 -437.7508 0.6498 -7.9363 -1.1839

JOB |

Energies

Energy Value Units
SCF Done: -3846.62689901 Eh
Zero-point correction 0.185049 Eh
Thermal correction to Energy 0.219850 Eh
Thermal correction to Enthalpy 0.220794 Eh
Thermal correction to Gibbs Free Energy 0.109399 Eh
Sum of electronic and zero-point Energies -3846.441850 Eh
Sum of electronic and thermal Energies -3846.407049 Eh
Sum of electronic and thermal Enthalpies -3846.406105 Eh
Sum of electronic and thermal Free Energies -3846.517500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1636 -0.6824 5.2558 8.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-430.9995 -445.6523 -437.7508 0.6498 -7.9363 -1.1839

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