GENERAL INFO

Title: B12I11_Toluene_Aryl_CA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480030
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C7H8B12I11
Calculation type: Geometry optimization Minimum
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: -3846.66355234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1686 -1.8686 -2.3513 5.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.4073 -445.0154 -445.6713 -4.8088 -5.1496 6.1380

JOB |

Energies

Energy Value Units
SCF Done: -3846.66355234 Eh
Zero-point correction 0.185805 Eh
Thermal correction to Energy 0.221837 Eh
Thermal correction to Enthalpy 0.222781 Eh
Thermal correction to Gibbs Free Energy 0.106429 Eh
Sum of electronic and zero-point Energies -3846.477747 Eh
Sum of electronic and thermal Energies -3846.441716 Eh
Sum of electronic and thermal Enthalpies -3846.440771 Eh
Sum of electronic and thermal Free Energies -3846.557123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1686 -1.8686 -2.3513 5.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.4073 -445.0154 -445.6713 -4.8088 -5.1496 6.1380

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