GENERAL INFO

Title: B12I11_Toluene_Aryl_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480058
Program: Gaussian 16 ES64L-G16RevC.02
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: -3846.65347209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6967 0.0001 -4.2516 9.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.0507 -449.1781 -439.4963 0.0004 -8.3739 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3846.65347209 Eh
Zero-point correction 0.185752 Eh
Thermal correction to Energy 0.221291 Eh
Thermal correction to Enthalpy 0.222235 Eh
Thermal correction to Gibbs Free Energy 0.108962 Eh
Sum of electronic and zero-point Energies -3846.467720 Eh
Sum of electronic and thermal Energies -3846.432181 Eh
Sum of electronic and thermal Enthalpies -3846.431237 Eh
Sum of electronic and thermal Free Energies -3846.544510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6967 0.0001 -4.2516 9.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.0508 -449.1781 -439.4963 0.0004 -8.3739 -0.0005

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