GENERAL INFO

Title: B12I11_Toluene_Aryl_CA1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480049
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: -3846.66189443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1863 -5.0609 -0.0034 7.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.7224 -439.0202 -439.7121 -11.8615 -0.0084 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3846.66189443 Eh
Zero-point correction 0.185894 Eh
Thermal correction to Energy 0.221841 Eh
Thermal correction to Enthalpy 0.222785 Eh
Thermal correction to Gibbs Free Energy 0.108610 Eh
Sum of electronic and zero-point Energies -3846.476001 Eh
Sum of electronic and thermal Energies -3846.440054 Eh
Sum of electronic and thermal Enthalpies -3846.439110 Eh
Sum of electronic and thermal Free Energies -3846.553284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1863 -5.0609 -0.0034 7.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.7224 -439.0202 -439.7121 -11.8615 -0.0084 0.0004

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