GENERAL INFO

Title: B12I11_Toluene_Alkyl_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480042
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: -3846.65578313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4112 -0.0772 2.2803 7.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.7579 -443.6531 -446.5802 -0.4055 5.6726 -0.5217

JOB |

Energies

Energy Value Units
SCF Done: -3846.65578313 Eh
Zero-point correction 0.191096 Eh
Thermal correction to Energy 0.227148 Eh
Thermal correction to Enthalpy 0.228092 Eh
Thermal correction to Gibbs Free Energy 0.110960 Eh
Sum of electronic and zero-point Energies -3846.464688 Eh
Sum of electronic and thermal Energies -3846.428635 Eh
Sum of electronic and thermal Enthalpies -3846.427691 Eh
Sum of electronic and thermal Free Energies -3846.544823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4112 -0.0772 2.2803 7.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.7580 -443.6531 -446.5802 -0.4055 5.6726 -0.5217

Report data Creative Commons License
This HTML file Creative Commons License