GENERAL INFO

Title: B12I11_Benzene_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480076
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H6B12I11
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: -3807.31413055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1678 -0.0005 -3.6343 8.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6140 -441.8198 -434.6380 0.0016 6.9884 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -3807.31413055 Eh
Zero-point correction 0.158371 Eh
Thermal correction to Energy 0.191971 Eh
Thermal correction to Enthalpy 0.192915 Eh
Thermal correction to Gibbs Free Energy 0.084845 Eh
Sum of electronic and zero-point Energies -3807.155760 Eh
Sum of electronic and thermal Energies -3807.122159 Eh
Sum of electronic and thermal Enthalpies -3807.121215 Eh
Sum of electronic and thermal Free Energies -3807.229286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1678 -0.0005 -3.6343 8.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6140 -441.8198 -434.6380 0.0016 6.9884 0.0013

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